K5CeFe2(NO2)12

High-Entropy Materials HEA

MP-ID: mp-687255 · Space group: Pn-3 (#201)

Materials Project API

Basic Information

Formula

K5CeFe2(NO2)12

MP-ID

mp-687255

Elements

Sites

Density

2.8634

g/cm³

Volume

1,159.10

Å³

Cell a

10.5045

Cell b

10.5045

Cell c

10.5045

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pn-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Cubic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.91	7.4278	65.0	(1,1,0)
14.61	6.0648	23.6	(1,1,1)
16.88	5.2522	4.1	(2,0,0)
20.71	4.2884	26.3	(2,1,1)
23.96	3.7139	87.2	(2,2,0)
26.84	3.3218	7.7	(3,1,0)
29.46	3.0324	34.1	(2,2,2)
31.88	2.8074	12.7	(3,2,1)
34.14	2.6261	97.9	(4,0,0)
36.28	2.4759	10.2	(3,3,0)
38.32	2.3489	28.9	(4,2,0)
40.27	2.2396	8.4	(3,3,2)
42.14	2.1442	100.0	(4,2,2)
43.95	2.0601	13.0	(4,3,1)
44.83	2.0216	6.2	(3,3,3)
47.40	1.9178	8.3	(5,2,1)
49.06	1.8569	23.2	(4,4,0)
50.67	1.8015	8.4	(4,3,3)
51.47	1.7756	1.5	(5,3,1)
52.25	1.7507	1.2	(6,0,0)
53.80	1.7041	5.7	(6,1,1)
55.31	1.6609	29.6	(6,2,0)
56.80	1.6209	3.4	(5,4,1)
59.70	1.5488	2.2	(6,3,1)

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Energy Properties

Formation Energy/atom

-1.08742

eV/atom

Energy/atom

-6.70888

eV/atom

Energy above Hull

0.2856

eV/atom

Uncorrected Energy

-6.2316

eV/atom

Volume/atom

13.17

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0102

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001730

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.273

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1586

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6327

J/mol·K

Ω Parameter

0.4355

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

59.332%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8832

smaller = more stable mixing

VEC

4.091

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.246

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7199

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacbcuw aaacbtdy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-687255

Reference Citation

The crystal structure and related material properties of K5CeFe2(NO2)12 were obtained from the Materials Project database (MP-ID: mp-687255, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_K5CeFe2(NO2)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.50445600
_cell_length_b   10.50445600
_cell_length_c   10.50445600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K5CeFe2(NO2)12
_chemical_formula_sum   'K10 Ce2 Fe4 N24 O48'
_cell_volume   1159.09944755
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  K  K0  1  0.50000000  0.50000000  0.00000000  1.0
  K  K1  1  0.50000000  0.00000000  0.50000000  1.0
  K  K2  1  0.25000000  0.75000000  0.75000000  1.0
  K  K3  1  0.75000000  0.25000000  0.25000000  1.0
  K  K4  1  0.75000000  0.25000000  0.75000000  1.0
  K  K5  1  0.00000000  0.00000000  0.00000000  1.0
  K  K6  1  0.75000000  0.75000000  0.25000000  1.0
  K  K7  1  0.25000000  0.75000000  0.25000000  1.0
  K  K8  1  0.00000000  0.50000000  0.50000000  1.0
  K  K9  1  0.25000000  0.25000000  0.75000000  1.0
  Ce  Ce10  1  0.25000000  0.25000000  0.25000000  1.0
  Ce  Ce11  1  0.75000000  0.75000000  0.75000000  1.0
  Fe  Fe12  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe13  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe14  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe15  1  0.50000000  0.50000000  0.50000000  1.0
  N  N16  1  0.50264200  0.50527900  0.68790500  1.0
  N  N17  1  0.81209500  0.99735800  0.50527900  1.0
  N  N18  1  0.68790500  0.99735800  0.99472100  1.0
  N  N19  1  0.50527900  0.81209500  0.99735800  1.0
  N  N20  1  0.99735800  0.99472100  0.68790500  1.0
  N  N21  1  0.00527900  0.31209500  0.00264200  1.0
  N  N22  1  0.31209500  0.00264200  0.00527900  1.0
  N  N23  1  0.81209500  0.50264200  0.99472100  1.0
  N  N24  1  0.50527900  0.68790500  0.50264200  1.0
  N  N25  1  0.00264200  0.49472100  0.18790500  1.0
  N  N26  1  0.99472100  0.81209500  0.50264200  1.0
  N  N27  1  0.49735800  0.49472100  0.31209500  1.0
  N  N28  1  0.50264200  0.99472100  0.81209500  1.0
  N  N29  1  0.00527900  0.18790500  0.49735800  1.0
  N  N30  1  0.68790500  0.50264200  0.50527900  1.0
  N  N31  1  0.49472100  0.18790500  0.00264200  1.0
  N  N32  1  0.49472100  0.31209500  0.49735800  1.0
  N  N33  1  0.18790500  0.00264200  0.49472100  1.0
  N  N34  1  0.99472100  0.68790500  0.99735800  1.0
  N  N35  1  0.99735800  0.50527900  0.81209500  1.0
  N  N36  1  0.49735800  0.00527900  0.18790500  1.0
  N  N37  1  0.00264200  0.00527900  0.31209500  1.0
  N  N38  1  0.18790500  0.49735800  0.00527900  1.0
  N  N39  1  0.31209500  0.49735800  0.49472100  1.0
  O  O40  1  0.50576600  0.25073100  0.90233700  1.0
  O  O41  1  0.00576600  0.75073100  0.09766300  1.0
  O  O42  1  0.40233700  0.00576600  0.74926900  1.0
  O  O43  1  0.24926900  0.59766300  0.50576600  1.0
  O  O44  1  0.90233700  0.50576600  0.25073100  1.0
  O  O45  1  0.24980500  0.10591700  0.47714900  1.0
  O  O46  1  0.39408300  0.47714900  0.25019500  1.0
  O  O47  1  0.97714900  0.75019500  0.60591700  1.0
  O  O48  1  0.59766300  0.99423400  0.25073100  1.0
  O  O49  1  0.02285100  0.24980500  0.39408300  1.0
  O  O50  1  0.09766300  0.00576600  0.75073100  1.0
  O  O51  1  0.39408300  0.02285100  0.24980500  1.0
  O  O52  1  0.74926900  0.40233700  0.00576600  1.0
  O  O53  1  0.89408300  0.97714900  0.74980500  1.0
  O  O54  1  0.02285100  0.25019500  0.10591700  1.0
  O  O55  1  0.90233700  0.99423400  0.24926900  1.0
  O  O56  1  0.89408300  0.52285100  0.75019500  1.0
  O  O57  1  0.25073100  0.90233700  0.50576600  1.0
  O  O58  1  0.09766300  0.49423400  0.74926900  1.0
  O  O59  1  0.10591700  0.02285100  0.25019500  1.0
  O  O60  1  0.52285100  0.75019500  0.89408300  1.0
  O  O61  1  0.25073100  0.59766300  0.99423400  1.0
  O  O62  1  0.24980500  0.39408300  0.02285100  1.0
  O  O63  1  0.74926900  0.09766300  0.49423400  1.0
  O  O64  1  0.00576600  0.74926900  0.40233700  1.0
  O  O65  1  0.25019500  0.39408300  0.47714900  1.0
  O  O66  1  0.40233700  0.49423400  0.75073100  1.0
  O  O67  1  0.99423400  0.25073100  0.59766300  1.0
  O  O68  1  0.59766300  0.50576600  0.24926900  1.0
  O  O69  1  0.52285100  0.74980500  0.60591700  1.0
  O  O70  1  0.75019500  0.60591700  0.97714900  1.0
  O  O71  1  0.60591700  0.97714900  0.75019500  1.0
  O  O72  1  0.24926900  0.90233700  0.99423400  1.0
  O  O73  1  0.74980500  0.89408300  0.97714900  1.0
  O  O74  1  0.75073100  0.09766300  0.00576600  1.0
  O  O75  1  0.50576600  0.24926900  0.59766300  1.0
  O  O76  1  0.75019500  0.89408300  0.52285100  1.0
  O  O77  1  0.75073100  0.40233700  0.49423400  1.0
  O  O78  1  0.99423400  0.24926900  0.90233700  1.0
  O  O79  1  0.49423400  0.74926900  0.09766300  1.0
  O  O80  1  0.10591700  0.47714900  0.24980500  1.0
  O  O81  1  0.25019500  0.10591700  0.02285100  1.0
  O  O82  1  0.47714900  0.25019500  0.39408300  1.0
  O  O83  1  0.60591700  0.52285100  0.74980500  1.0
  O  O84  1  0.49423400  0.75073100  0.40233700  1.0
  O  O85  1  0.97714900  0.74980500  0.89408300  1.0
  O  O86  1  0.74980500  0.60591700  0.52285100  1.0
  O  O87  1  0.47714900  0.24980500  0.10591700  1.0

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