NaLi5Fe2P2(CO7)2

High-Entropy Materials HEA

MP-ID: mp-1101651 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

NaLi5Fe2P2(CO7)2

MP-ID

mp-1101651

Elements

Sites

Density

2.8121

g/cm³

Volume

566.10

Å³

Cell a

6.6070

Cell b

8.5904

Cell c

9.9823

α Angle

87.74

β Angle

89.62

γ Angle

89.59

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Triclinic 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
10.31	8.5835	87.1	(0,1,0)
16.88	5.2530	9.6	(1,1,0)
16.99	5.2181	10.3	(1,-1,0)
20.24	4.3878	38.4	(0,1,2)
20.95	4.2403	36.5	(0,1,-2)
22.27	3.9927	7.4	(1,0,2)
22.40	3.9683	7.3	(1,0,-2)
24.93	3.5719	9.0	(1,-1,2)
24.98	3.5653	5.0	(1,1,-2)
26.87	3.3182	30.9	(0,2,2)
26.99	3.3034	100.0	(2,0,0)
27.96	3.1916	14.2	(0,2,-2)
28.89	3.0901	1.7	(2,1,0)
29.03	3.0758	1.9	(2,-1,0)
31.11	2.8750	5.5	(1,2,-2)
31.13	2.8727	4.0	(1,-2,2)
31.26	2.8612	14.0	(0,3,0)
32.41	2.7622	1.3	(2,0,2)
32.61	2.7460	1.7	(2,0,-2)
33.82	2.6507	7.1	(2,1,2)
34.12	2.6275	6.4	(2,-1,-2)
34.14	2.6265	8.7	(2,2,0)
34.37	2.6091	8.1	(2,-2,0)
34.38	2.6085	3.6	(2,-1,2)

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Energy Properties

Formation Energy/atom

-2.31639

eV/atom

Energy/atom

-7.17758

eV/atom

Energy above Hull

0.0483

eV/atom

Uncorrected Energy

-6.6341

eV/atom

Volume/atom

10.89

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

0.000

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.538

Element Family

Metalloid-Nonmetal

Solute Fraction

0.462

Interstitial Fraction

0.154

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.3702

J/mol·K

Ω Parameter

0.3893

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.629%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0248

smaller = more stable mixing

VEC

3.692

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.196

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7633

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadrsse aaaedrrf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1101651

Reference Citation

The crystal structure and related material properties of NaLi5Fe2P2(CO7)2 were obtained from the Materials Project database (MP-ID: mp-1101651, 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

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Raw CIF Data

# generated using pymatgen
data_NaLi5Fe2P2(CO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.60702300
_cell_length_b   8.59036273
_cell_length_c   9.98231544
_cell_angle_alpha   87.74375008
_cell_angle_beta   89.61805268
_cell_angle_gamma   89.59019224
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLi5Fe2P2(CO7)2
_chemical_formula_sum   'Na2 Li10 Fe4 P4 C4 O28'
_cell_volume   566.09825638
_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
  Na  Na0  1  0.74671200  0.08468500  0.87673100  1.0
  Na  Na1  1  0.00263800  0.25129200  0.12413200  1.0
  Li  Li2  1  0.73871400  0.08772300  0.37654000  1.0
  Li  Li3  1  0.98119900  0.26986000  0.61088900  1.0
  Li  Li4  1  0.52293300  0.27137600  0.61493500  1.0
  Li  Li5  1  0.51730200  0.27256500  0.11584400  1.0
  Li  Li6  1  0.47840300  0.72901300  0.88807100  1.0
  Li  Li7  1  0.02283500  0.72769500  0.88795600  1.0
  Li  Li8  1  0.48612300  0.73416700  0.38585200  1.0
  Li  Li9  1  0.01289800  0.73487300  0.38446400  1.0
  Li  Li10  1  0.25060600  0.90647600  0.62516500  1.0
  Li  Li11  1  0.26095800  0.90600600  0.12744700  1.0
  Fe  Fe12  1  0.25454600  0.35360300  0.88441600  1.0
  Fe  Fe13  1  0.25024600  0.34778500  0.39280600  1.0
  Fe  Fe14  1  0.74850400  0.65610600  0.61321300  1.0
  Fe  Fe15  1  0.74999500  0.64777000  0.11199600  1.0
  P  P16  1  0.75053600  0.41795500  0.84958700  1.0
  P  P17  1  0.74438300  0.41080700  0.35603600  1.0
  P  P18  1  0.24952300  0.59325800  0.64483600  1.0
  P  P19  1  0.25399900  0.59091600  0.14545900  1.0
  C  C20  1  0.25156200  0.04176200  0.86400300  1.0
  C  C21  1  0.25316700  0.04084200  0.36499600  1.0
  C  C22  1  0.75007200  0.96116900  0.62754200  1.0
  C  C23  1  0.74114300  0.94488500  0.14599400  1.0
  O  O24  1  0.75369900  0.10998400  0.64408400  1.0
  O  O25  1  0.72266500  0.09295800  0.16470400  1.0
  O  O26  1  0.24876700  0.08152000  0.98808800  1.0
  O  O27  1  0.25010100  0.08338100  0.48821400  1.0
  O  O28  1  0.25768400  0.15024100  0.76883700  1.0
  O  O29  1  0.25970500  0.14758500  0.26846000  1.0
  O  O30  1  0.94024300  0.32458800  0.89530800  1.0
  O  O31  1  0.56842600  0.32273700  0.90665800  1.0
  O  O32  1  0.93473200  0.31203900  0.39649300  1.0
  O  O33  1  0.56457800  0.31175800  0.41236600  1.0
  O  O34  1  0.74266900  0.42630800  0.69236700  1.0
  O  O35  1  0.25015400  0.42361300  0.59547000  1.0
  O  O36  1  0.73010900  0.42566800  0.19952700  1.0
  O  O37  1  0.26982600  0.42560000  0.08914100  1.0
  O  O38  1  0.74925000  0.58754900  0.89888300  1.0
  O  O39  1  0.24972400  0.58232900  0.80202100  1.0
  O  O40  1  0.74866800  0.57687000  0.41024900  1.0
  O  O41  1  0.24685500  0.57471300  0.30215000  1.0
  O  O42  1  0.43271700  0.69077900  0.59279100  1.0
  O  O43  1  0.06430300  0.68979900  0.59365500  1.0
  O  O44  1  0.43325700  0.69628200  0.09803400  1.0
  O  O45  1  0.06577200  0.68238100  0.09231500  1.0
  O  O46  1  0.74855000  0.86334400  0.73078900  1.0
  O  O47  1  0.75268500  0.84658800  0.24783900  1.0
  O  O48  1  0.74772400  0.90676100  0.50841100  1.0
  O  O49  1  0.74895300  0.89032200  0.02662700  1.0
  O  O50  1  0.24897400  0.89659700  0.83247300  1.0
  O  O51  1  0.25021400  0.89512100  0.33513600  1.0

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