Li8CrFe7(PO4)12

High-Entropy Materials HEA

MP-ID: mp-780795 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li8CrFe7(PO4)12

MP-ID

mp-780795

Elements

Sites

Density

2.9290

g/cm³

Volume

928.70

Å³

Cell a

8.6559

Cell b

8.7830

Cell c

12.2158

α Angle

89.81

β Angle

89.98

γ Angle

89.97

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.50	6.1079	18.7	(0,0,2)
16.08	5.5110	15.5	(1,1,1)
16.09	5.5073	16.4	(1,-1,-1)
16.12	5.4992	16.0	(1,1,-1)
16.12	5.4979	15.6	(1,-1,1)
20.22	4.3915	66.6	(0,2,0)
20.44	4.3454	80.8	(1,1,2)
20.45	4.3430	82.3	(1,-1,-2)
20.49	4.3339	78.7	(1,1,-2)
20.49	4.3338	81.3	(1,-1,2)
20.52	4.3280	80.2	(2,0,0)
21.48	4.1370	7.1	(0,2,1)
21.53	4.1281	7.5	(0,2,-1)
22.90	3.8831	51.7	(2,1,0)
22.91	3.8813	48.3	(2,-1,0)
23.83	3.7336	24.3	(1,2,1)
23.85	3.7317	25.5	(1,-2,-1)
23.88	3.7266	25.0	(1,2,-1)
23.89	3.7255	26.0	(1,-2,1)
24.04	3.7026	26.3	(2,1,1)
24.05	3.7004	28.8	(2,-1,-1)
24.06	3.6987	28.6	(2,1,-1)
24.07	3.6979	26.7	(2,-1,1)
24.15	3.6851	100.0	(1,0,3)

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Energy Properties

Formation Energy/atom

-2.41328

eV/atom

Energy/atom

-7.50147

eV/atom

Energy above Hull

0.0332

eV/atom

Uncorrected Energy

-6.8335

eV/atom

Volume/atom

12.22

Å³

c/a Ratio

1.4113

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

38.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.040920

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.158

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0953

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1063

J/mol·K

Ω Parameter

0.3371

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.018%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8773

smaller = more stable mixing

VEC

4.237

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.859

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6805

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaebdot

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780795

Reference Citation

The crystal structure and related material properties of Li8CrFe7(PO4)12 were obtained from the Materials Project database (MP-ID: mp-780795, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li8CrFe7(PO4)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65589900
_cell_length_b   8.78300342
_cell_length_c   12.21580650
_cell_angle_alpha   89.80513838
_cell_angle_beta   89.97854657
_cell_angle_gamma   89.96742172
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8CrFe7(PO4)12
_chemical_formula_sum   'Li8 Cr1 Fe7 P12 O48'
_cell_volume   928.69854428
_cell_formula_units_Z   1
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  0.78303800  0.27791600  0.18184800  1.0
  Li  Li1  1  0.78230100  0.22318500  0.81768600  1.0
  Li  Li2  1  0.71726500  0.77720000  0.31892100  1.0
  Li  Li3  1  0.71719900  0.72232200  0.68212700  1.0
  Li  Li4  1  0.28293600  0.27701500  0.31780300  1.0
  Li  Li5  1  0.28325100  0.21979000  0.68061200  1.0
  Li  Li6  1  0.21673400  0.77736300  0.18241200  1.0
  Li  Li7  1  0.21710900  0.72249700  0.81856300  1.0
  Cr  Cr8  1  0.24854300  0.53921600  0.61416400  1.0
  Fe  Fe9  1  0.75188200  0.04087200  0.61317800  1.0
  Fe  Fe10  1  0.75106000  0.45884400  0.38685400  1.0
  Fe  Fe11  1  0.74913500  0.95919900  0.11290000  1.0
  Fe  Fe12  1  0.74906600  0.54108300  0.88750800  1.0
  Fe  Fe13  1  0.25040700  0.45940500  0.11150100  1.0
  Fe  Fe14  1  0.25132600  0.03999400  0.88760000  1.0
  Fe  Fe15  1  0.24882300  0.96066000  0.38693600  1.0
  P  P16  1  0.96265200  0.74884400  0.50011100  1.0
  P  P17  1  0.53916100  0.25011800  0.99995900  1.0
  P  P18  1  0.46077900  0.74988000  0.00056900  1.0
  P  P19  1  0.04031400  0.25255500  0.50045000  1.0
  P  P20  1  0.89469500  0.60728100  0.14698000  1.0
  P  P21  1  0.89420500  0.89294200  0.85299800  1.0
  P  P22  1  0.60349200  0.39583500  0.64647800  1.0
  P  P23  1  0.60613700  0.10721300  0.35347200  1.0
  P  P24  1  0.39448600  0.89031800  0.64545900  1.0
  P  P25  1  0.39367200  0.60632000  0.35552400  1.0
  P  P26  1  0.10570900  0.39301900  0.85026600  1.0
  P  P27  1  0.10546500  0.10761500  0.14680600  1.0
  O  O28  1  0.94397700  0.35975200  0.42927800  1.0
  O  O29  1  0.94464600  0.14517500  0.57290800  1.0
  O  O30  1  0.92653100  0.10479400  0.15611800  1.0
  O  O31  1  0.92747200  0.39647900  0.84149500  1.0
  O  O32  1  0.85786100  0.83401200  0.58278300  1.0
  O  O33  1  0.85404900  0.66105100  0.42196800  1.0
  O  O34  1  0.84455400  0.56588800  0.03066300  1.0
  O  O35  1  0.84409900  0.93407900  0.96940000  1.0
  O  O36  1  0.83828200  0.76785700  0.17996700  1.0
  O  O37  1  0.83811100  0.73212000  0.82026600  1.0
  O  O38  1  0.82553100  0.48625700  0.22609800  1.0
  O  O39  1  0.82541000  0.01455800  0.77384000  1.0
  O  O40  1  0.67409800  0.98598400  0.27441400  1.0
  O  O41  1  0.67163500  0.51566700  0.72521900  1.0
  O  O42  1  0.65508700  0.23326200  0.68020700  1.0
  O  O43  1  0.66262600  0.26798700  0.32030100  1.0
  O  O44  1  0.65093900  0.43400700  0.52908600  1.0
  O  O45  1  0.65692000  0.06520800  0.46994700  1.0
  O  O46  1  0.64733200  0.16253600  0.07994800  1.0
  O  O47  1  0.64760000  0.33773100  0.92040300  1.0
  O  O48  1  0.57307300  0.89188300  0.65578200  1.0
  O  O49  1  0.57184300  0.60437200  0.34713600  1.0
  O  O50  1  0.55644000  0.85760300  0.07144900  1.0
  O  O51  1  0.55620600  0.64227300  0.92902600  1.0
  O  O52  1  0.44318200  0.35732000  0.07153500  1.0
  O  O53  1  0.44336200  0.14279900  0.92857800  1.0
  O  O54  1  0.42191700  0.40150600  0.65431300  1.0
  O  O55  1  0.42716300  0.10478700  0.34383200  1.0
  O  O56  1  0.35292400  0.66222500  0.08067600  1.0
  O  O57  1  0.35236700  0.83681400  0.92033000  1.0
  O  O58  1  0.34430600  0.93307100  0.52966700  1.0
  O  O59  1  0.34216800  0.56647600  0.47363800  1.0
  O  O60  1  0.33631500  0.76701100  0.32224900  1.0
  O  O61  1  0.33626800  0.72814800  0.67773000  1.0
  O  O62  1  0.32387600  0.48490400  0.27784200  1.0
  O  O63  1  0.32506300  0.00928600  0.72548000  1.0
  O  O64  1  0.17420900  0.98659800  0.22618200  1.0
  O  O65  1  0.17413400  0.51439200  0.76826400  1.0
  O  O66  1  0.16184800  0.26868500  0.17901400  1.0
  O  O67  1  0.16422900  0.23260500  0.81817500  1.0
  O  O68  1  0.15915100  0.43866400  0.96499300  1.0
  O  O69  1  0.15575400  0.06645300  0.03042100  1.0
  O  O70  1  0.14978300  0.34070500  0.57944200  1.0
  O  O71  1  0.14968600  0.16474200  0.42184400  1.0
  O  O72  1  0.07328600  0.89545700  0.84384400  1.0
  O  O73  1  0.07380000  0.60412600  0.15571600  1.0
  O  O74  1  0.05800400  0.85672200  0.42920800  1.0
  O  O75  1  0.06203600  0.63746700  0.56964000  1.0

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