Li8Fe7Sb(PO4)12

High-Entropy Materials HEA

MP-ID: mp-776746 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li8Fe7Sb(PO4)12

MP-ID

mp-776746

Elements

Sites

Density

3.0405

g/cm³

Volume

932.73

Å³

Cell a

8.6684

Cell b

8.7957

Cell c

12.2336

α Angle

90.22

β Angle

90.01

γ Angle

90.09

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
7.23	12.2335	15.1	(0,0,1)
10.06	8.7956	8.5	(0,1,0)
10.20	8.6684	7.8	(1,0,0)
12.37	7.1546	5.3	(0,1,-1)
12.42	7.1283	5.7	(0,1,1)
12.51	7.0733	4.4	(1,0,-1)
12.52	7.0722	5.5	(1,0,1)
14.33	6.1788	3.8	(1,-1,0)
14.36	6.1691	3.6	(1,1,0)
14.48	6.1168	21.8	(0,0,2)
16.05	5.5211	26.9	(1,-1,1)
16.07	5.5146	25.8	(1,1,-1)
16.09	5.5095	10.0	(1,-1,-1)
16.11	5.5020	9.3	(1,1,1)
17.63	5.0310	2.5	(0,1,-2)
17.69	5.0127	2.4	(0,1,2)
17.75	4.9982	2.5	(1,0,-2)
17.75	4.9974	2.2	(1,0,2)
20.19	4.3978	75.9	(0,2,0)
20.40	4.3527	91.9	(1,-1,2)
20.42	4.3498	91.0	(1,1,-2)
20.46	4.3413	91.2	(1,-1,-2)
20.48	4.3374	89.3	(1,1,2)
20.49	4.3342	90.7	(2,0,0)

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Energy Properties

Formation Energy/atom

-2.43557

eV/atom

Energy/atom

-7.45107

eV/atom

Energy above Hull

0.0133

eV/atom

Uncorrected Energy

-6.8094

eV/atom

Volume/atom

12.27

Å³

c/a Ratio

1.4113

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

37.0060

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.039670

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

0.3051

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.315%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8717

smaller = more stable mixing

VEC

4.224

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.287

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6805

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedaii

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776746

Reference Citation

The crystal structure and related material properties of Li8Fe7Sb(PO4)12 were obtained from the Materials Project database (MP-ID: mp-776746, 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_Li8Fe7Sb(PO4)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.66837000
_cell_length_b   8.79565305
_cell_length_c   12.23361381
_cell_angle_alpha   90.22298481
_cell_angle_beta   90.00900632
_cell_angle_gamma   90.09081313
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8Fe7Sb(PO4)12
_chemical_formula_sum   'Li8 Fe7 Sb1 P12 O48'
_cell_volume   932.73109785
_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  0.21711000  0.72294300  0.18240600  1.0
  Li  Li1  1  0.21888200  0.77739200  0.81781900  1.0
  Li  Li2  1  0.28250700  0.22245000  0.31778600  1.0
  Li  Li3  1  0.28050100  0.27667200  0.68268000  1.0
  Li  Li4  1  0.71597900  0.72404300  0.31581200  1.0
  Li  Li5  1  0.71719100  0.78886200  0.68260600  1.0
  Li  Li6  1  0.78389700  0.22214200  0.18196700  1.0
  Li  Li7  1  0.78637500  0.27427900  0.82565500  1.0
  Fe  Fe8  1  0.24748100  0.95997700  0.61256000  1.0
  Fe  Fe9  1  0.24884900  0.54026200  0.38663100  1.0
  Fe  Fe10  1  0.25104800  0.04081900  0.11264200  1.0
  Fe  Fe11  1  0.25147800  0.45846300  0.88754100  1.0
  Fe  Fe12  1  0.74868500  0.54065100  0.11145600  1.0
  Fe  Fe13  1  0.74801400  0.96038100  0.88936000  1.0
  Fe  Fe14  1  0.75091900  0.03795600  0.38596500  1.0
  Sb  Sb15  1  0.75219400  0.46164200  0.61301600  1.0
  P  P16  1  0.04186500  0.24761300  0.49844900  1.0
  P  P17  1  0.46113900  0.74963800  0.00005800  1.0
  P  P18  1  0.53900400  0.25022600  0.00094600  1.0
  P  P19  1  0.96162400  0.75051400  0.49789900  1.0
  P  P20  1  0.10520300  0.39254900  0.14656600  1.0
  P  P21  1  0.10611900  0.10620700  0.85321400  1.0
  P  P22  1  0.39206300  0.60419500  0.64620800  1.0
  P  P23  1  0.39374600  0.89293700  0.35372600  1.0
  P  P24  1  0.60298500  0.10615300  0.64511200  1.0
  P  P25  1  0.60408900  0.39220700  0.34993200  1.0
  P  P26  1  0.89616400  0.60935000  0.85207900  1.0
  P  P27  1  0.89515300  0.89209400  0.14652200  1.0
  O  O28  1  0.05373000  0.63705500  0.43079500  1.0
  O  O29  1  0.05460100  0.85511100  0.57197200  1.0
  O  O30  1  0.07370400  0.89536900  0.15559300  1.0
  O  O31  1  0.07282900  0.60435500  0.84063300  1.0
  O  O32  1  0.14549200  0.16306100  0.58052000  1.0
  O  O33  1  0.14657000  0.33796200  0.42061700  1.0
  O  O34  1  0.15452000  0.43442800  0.03030600  1.0
  O  O35  1  0.15607200  0.06582600  0.96925300  1.0
  O  O36  1  0.16182700  0.23248100  0.17927200  1.0
  O  O37  1  0.16176500  0.26729900  0.82074800  1.0
  O  O38  1  0.17316000  0.51430600  0.22543900  1.0
  O  O39  1  0.17438800  0.98535100  0.77385600  1.0
  O  O40  1  0.32601300  0.01353000  0.27456200  1.0
  O  O41  1  0.32898700  0.48350500  0.72515000  1.0
  O  O42  1  0.34460200  0.76639700  0.68015500  1.0
  O  O43  1  0.33636100  0.73221800  0.32067800  1.0
  O  O44  1  0.34869800  0.56541800  0.52915500  1.0
  O  O45  1  0.34405900  0.93448200  0.47006000  1.0
  O  O46  1  0.35240400  0.83710200  0.07948300  1.0
  O  O47  1  0.35223400  0.66184900  0.92089400  1.0
  O  O48  1  0.42663400  0.10968500  0.65636500  1.0
  O  O49  1  0.42695400  0.39404000  0.34411600  1.0
  O  O50  1  0.44334400  0.14254800  0.07122400  1.0
  O  O51  1  0.44408000  0.35765900  0.92960800  1.0
  O  O52  1  0.55676300  0.64282300  0.07109700  1.0
  O  O53  1  0.55653300  0.85696000  0.92892100  1.0
  O  O54  1  0.57779600  0.60398800  0.65674200  1.0
  O  O55  1  0.57247300  0.89556200  0.34405400  1.0
  O  O56  1  0.64708500  0.33805400  0.08052000  1.0
  O  O57  1  0.64744200  0.16266000  0.92137400  1.0
  O  O58  1  0.65557700  0.07251200  0.52943000  1.0
  O  O59  1  0.65259900  0.43448200  0.47071200  1.0
  O  O60  1  0.66432200  0.23292100  0.32052000  1.0
  O  O61  1  0.66413600  0.27215900  0.68154700  1.0
  O  O62  1  0.67558300  0.51472900  0.27583800  1.0
  O  O63  1  0.67518400  0.99286700  0.72580200  1.0
  O  O64  1  0.82656500  0.01302000  0.22572800  1.0
  O  O65  1  0.82526400  0.48217000  0.77062200  1.0
  O  O66  1  0.83839100  0.73132500  0.17834900  1.0
  O  O67  1  0.83493700  0.76625700  0.81793300  1.0
  O  O68  1  0.84128900  0.56033500  0.96462400  1.0
  O  O69  1  0.84525200  0.93255000  0.03035000  1.0
  O  O70  1  0.85000300  0.66269500  0.58246400  1.0
  O  O71  1  0.84907300  0.83502300  0.42185600  1.0
  O  O72  1  0.92717200  0.10335200  0.84485900  1.0
  O  O73  1  0.92632700  0.39560900  0.15497900  1.0
  O  O74  1  0.93987300  0.14339400  0.43092100  1.0
  O  O75  1  0.94707000  0.36089600  0.57369300  1.0

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