Li3Fe2P2(CO7)2

High-Entropy Materials HEA

MP-ID: mp-1177673 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li3Fe2P2(CO7)2

MP-ID

mp-1177673

Elements

Sites

Density

2.6774

g/cm³

Volume

548.86

Å³

Cell a

6.4624

Cell b

9.4173

Cell c

10.1408

α Angle

62.79

β Angle

89.65

γ Angle

89.57

Space Group

P-1

Point Group

-1

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
10.63	8.3202	80.1	(0,1,1)
13.70	6.4622	1.2	(1,0,0)
17.31	5.1238	18.5	(1,1,1)
17.44	5.0837	17.6	(1,-1,-1)
19.69	4.5094	53.9	(0,0,2)
21.22	4.1876	68.3	(0,2,0)
22.23	3.9998	8.7	(1,1,-1)
22.26	3.9937	7.1	(1,-1,1)
24.10	3.6929	1.3	(1,0,-2)
25.28	3.5229	11.4	(1,2,0)
25.41	3.5057	15.7	(1,-2,0)
26.53	3.3598	34.3	(0,1,3)
27.61	3.2311	100.0	(2,0,0)
28.83	3.0966	11.2	(0,3,1)
29.58	3.0202	3.0	(2,1,1)
29.74	3.0038	1.2	(2,-1,-1)
31.96	2.8002	4.7	(1,3,1)
32.14	2.7850	7.3	(1,-3,-1)
32.28	2.7734	8.6	(0,3,3)
34.09	2.6302	2.3	(2,0,2)
34.19	2.6228	3.8	(2,0,-2)
34.98	2.5648	2.8	(2,2,0)
35.03	2.5619	4.4	(2,2,2)
35.17	2.5515	4.4	(2,-2,0)

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Energy Properties

Formation Energy/atom

-2.17752

eV/atom

Energy/atom

-7.44844

eV/atom

Energy above Hull

0.0472

eV/atom

Uncorrected Energy

-6.8341

eV/atom

Volume/atom

11.93

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032800

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.609

Element Family

Metalloid-Nonmetal

Solute Fraction

0.391

Interstitial Fraction

0.174

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2050

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0183

J/mol·K

Ω Parameter

0.4963

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.932%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8949

smaller = more stable mixing

VEC

4.043

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.313

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7487

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaefwlo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1177673

Reference Citation

The crystal structure and related material properties of Li3Fe2P2(CO7)2 were obtained from the Materials Project database (MP-ID: mp-1177673, 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_Li3Fe2P2(CO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46244300
_cell_length_b   9.41725439
_cell_length_c   10.14075843
_cell_angle_alpha   62.79380616
_cell_angle_beta   89.64853651
_cell_angle_gamma   89.56501719
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Fe2P2(CO7)2
_chemical_formula_sum   'Li6 Fe4 P4 C4 O28'
_cell_volume   548.85546193
_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
  Li  Li0  1  0.26161700  0.33070600  0.56368600  1.0
  Li  Li1  1  0.25312900  0.83104500  0.06720600  1.0
  Li  Li2  1  0.03371900  0.48442700  0.23420600  1.0
  Li  Li3  1  0.96628100  0.51557300  0.76579400  1.0
  Li  Li4  1  0.74687100  0.16895500  0.93279400  1.0
  Li  Li5  1  0.73838300  0.66929400  0.43631400  1.0
  Fe  Fe6  1  0.74758700  0.74003000  0.93082700  1.0
  Fe  Fe7  1  0.74417300  0.22959000  0.43669100  1.0
  Fe  Fe8  1  0.25582700  0.77041000  0.56330900  1.0
  Fe  Fe9  1  0.25241300  0.25997000  0.06917300  1.0
  P  P10  1  0.24375900  0.64842100  0.93114700  1.0
  P  P11  1  0.24791700  0.15312700  0.42589500  1.0
  P  P12  1  0.75208300  0.84687300  0.57410500  1.0
  P  P13  1  0.75624100  0.35157900  0.06885300  1.0
  C  C14  1  0.76231600  0.33593700  0.62539500  1.0
  C  C15  1  0.75215000  0.83085500  0.12966900  1.0
  C  C16  1  0.24785000  0.16914500  0.87033100  1.0
  C  C17  1  0.23768400  0.66406300  0.37460500  1.0
  O  O18  1  0.74295000  0.93640200  0.99038700  1.0
  O  O19  1  0.75554900  0.44039400  0.48539200  1.0
  O  O20  1  0.24784600  0.13936800  0.76216200  1.0
  O  O21  1  0.74812100  0.18752800  0.65165200  1.0
  O  O22  1  0.21879900  0.62909600  0.26822100  1.0
  O  O23  1  0.75934400  0.68186600  0.15201700  1.0
  O  O24  1  0.06250600  0.74536200  0.95289000  1.0
  O  O25  1  0.43751100  0.73326300  0.94892400  1.0
  O  O26  1  0.06392500  0.25730000  0.43450700  1.0
  O  O27  1  0.43716800  0.24257800  0.44515700  1.0
  O  O28  1  0.74925600  0.85644800  0.72134100  1.0
  O  O29  1  0.23866200  0.98028200  0.55192600  1.0
  O  O30  1  0.77010400  0.36066400  0.21674000  1.0
  O  O31  1  0.22887900  0.47417300  0.06058900  1.0
  O  O32  1  0.77112100  0.52582700  0.93941100  1.0
  O  O33  1  0.22989600  0.63933600  0.78326000  1.0
  O  O34  1  0.76133800  0.01971800  0.44807400  1.0
  O  O35  1  0.25074400  0.14355200  0.27865900  1.0
  O  O36  1  0.56283200  0.75742200  0.55484300  1.0
  O  O37  1  0.93607500  0.74270000  0.56549300  1.0
  O  O38  1  0.93749400  0.25463800  0.04711000  1.0
  O  O39  1  0.56248900  0.26673700  0.05107600  1.0
  O  O40  1  0.24065600  0.31813400  0.84798300  1.0
  O  O41  1  0.78120100  0.37090400  0.73177900  1.0
  O  O42  1  0.25187900  0.81247200  0.34834800  1.0
  O  O43  1  0.75215400  0.86063200  0.23783800  1.0
  O  O44  1  0.24445100  0.55960600  0.51460800  1.0
  O  O45  1  0.25705000  0.06359800  0.00961300  1.0

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