LiCr2(PO4)3

High-Entropy Materials HEA

MP-ID: mp-697813 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiCr2(PO4)3

MP-ID

mp-697813

Elements

Sites

Density

2.8589

g/cm³

Volume

919.67

Å³

Cell a

9.7337

Cell b

9.7422

Cell c

9.8000

α Angle

85.08

β Angle

84.89

γ Angle

85.34

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
12.36	7.1605	100.0	(1,0,1)
12.38	7.1511	98.6	(0,1,1)
12.45	7.1095	90.7	(1,1,0)
13.40	6.6061	6.4	(0,1,-1)
13.42	6.5999	10.1	(1,-1,0)
13.43	6.5916	6.7	(1,0,-1)
19.74	4.4978	26.0	(1,0,2)
19.76	4.4920	25.8	(0,1,2)
19.82	4.4793	23.2	(2,0,1)
19.83	4.4769	23.6	(0,2,1)
19.90	4.4625	26.3	(1,2,0)
19.91	4.4592	26.1	(2,1,0)
22.68	3.9208	4.1	(1,-1,2)
22.73	3.9116	4.1	(1,-1,-2)
22.73	3.9113	5.5	(2,-1,1)
22.76	3.9067	6.0	(1,-2,-1)
22.83	3.8956	4.1	(1,2,-1)
22.85	3.8912	4.2	(2,1,-1)
26.99	3.3030	7.1	(0,2,-2)
27.02	3.3000	6.2	(2,-2,0)
27.05	3.2958	6.9	(2,0,-2)
28.29	3.1547	2.3	(1,0,3)
28.32	3.1515	2.4	(0,1,3)
28.45	3.1377	3.2	(3,0,1)

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Energy Properties

Formation Energy/atom

-2.38602

eV/atom

Energy/atom

-7.76585

eV/atom

Energy above Hull

0.1137

eV/atom

Uncorrected Energy

-7.0857

eV/atom

Volume/atom

12.77

Å³

c/a Ratio

1.0068

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.9998

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.017400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

0.6994

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.245%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8087

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.130

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedvfl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-697813

Reference Citation

The crystal structure and related material properties of LiCr2(PO4)3 were obtained from the Materials Project database (MP-ID: mp-697813, 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_LiCr2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.73373200
_cell_length_b   9.74222233
_cell_length_c   9.79997168
_cell_angle_alpha   85.07970304
_cell_angle_beta   84.89403390
_cell_angle_gamma   85.33660409
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCr2(PO4)3
_chemical_formula_sum   'Li4 Cr8 P12 O48'
_cell_volume   919.67020646
_cell_formula_units_Z   4
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  0.98771700  0.24100500  0.52885800  1.0
  Li  Li1  1  0.48746000  0.73697000  0.03426400  1.0
  Li  Li2  1  0.02639800  0.37909900  0.26051300  1.0
  Li  Li3  1  0.62037800  0.81365600  0.75763500  1.0
  Cr  Cr4  1  0.74945200  0.22350000  0.02244900  1.0
  Cr  Cr5  1  0.52711100  0.00162600  0.46730500  1.0
  Cr  Cr6  1  0.47703800  0.50037000  0.52419900  1.0
  Cr  Cr7  1  0.02938900  0.72544900  0.75029400  1.0
  Cr  Cr8  1  0.24911100  0.27520800  0.96658500  1.0
  Cr  Cr9  1  0.25088800  0.50017800  0.74858300  1.0
  Cr  Cr10  1  0.97765000  0.77948100  0.25123000  1.0
  Cr  Cr11  1  0.75075600  0.00060800  0.24893800  1.0
  P  P12  1  0.18313600  0.58890100  0.04902300  1.0
  P  P13  1  0.84321500  0.93581900  0.54859800  1.0
  P  P14  1  0.54778300  0.43140600  0.84080100  1.0
  P  P15  1  0.31498500  0.20379600  0.64959400  1.0
  P  P16  1  0.95141600  0.40917200  0.81611800  1.0
  P  P17  1  0.82612600  0.90409400  0.95472200  1.0
  P  P18  1  0.66014200  0.70234600  0.31914400  1.0
  P  P19  1  0.45185700  0.06447600  0.15298600  1.0
  P  P20  1  0.68659100  0.29913600  0.33657400  1.0
  P  P21  1  0.04771800  0.09886600  0.17450200  1.0
  P  P22  1  0.34865300  0.79782100  0.67845100  1.0
  P  P23  1  0.15901900  0.57612300  0.45204300  1.0
  O  O24  1  0.60493700  0.65799400  0.19340800  1.0
  O  O25  1  0.55220600  0.36969700  0.40182400  1.0
  O  O26  1  0.11459600  0.14630600  0.03231300  1.0
  O  O27  1  0.08229800  0.17745500  0.29113900  1.0
  O  O28  1  0.82159500  0.67717800  0.32243000  1.0
  O  O29  1  0.18827300  0.82754900  0.69336900  1.0
  O  O30  1  0.89724900  0.06510900  0.58771900  1.0
  O  O31  1  0.40082000  0.86522700  0.53807200  1.0
  O  O32  1  0.92652100  0.57017100  0.82154000  1.0
  O  O33  1  0.07836100  0.93869300  0.19266900  1.0
  O  O34  1  0.87817300  0.92151300  0.38674200  1.0
  O  O35  1  0.67678400  0.32271500  0.17624000  1.0
  O  O36  1  0.17109400  0.42889700  0.07988000  1.0
  O  O37  1  0.83625100  0.87116300  0.11666700  1.0
  O  O38  1  0.11399100  0.37122600  0.82835800  1.0
  O  O39  1  0.90744000  0.35620600  0.68903700  1.0
  O  O40  1  0.31027400  0.16794500  0.80798600  1.0
  O  O41  1  0.42192800  0.83381600  0.79826400  1.0
  O  O42  1  0.32141000  0.56834300  0.42541200  1.0
  O  O43  1  0.41338100  0.93343500  0.09829600  1.0
  O  O44  1  0.57399000  0.42919700  0.67951600  1.0
  O  O45  1  0.70044900  0.84117500  0.91514100  1.0
  O  O46  1  0.58961200  0.56241400  0.89034100  1.0
  O  O47  1  0.17050000  0.62649600  0.88736700  1.0
  O  O48  1  0.33075500  0.36652300  0.61781900  1.0
  O  O49  1  0.61506600  0.07854600  0.11929000  1.0
  O  O50  1  0.68311500  0.92706000  0.58282700  1.0
  O  O51  1  0.31340900  0.63972800  0.08992900  1.0
  O  O52  1  0.88261900  0.34601200  0.95429900  1.0
  O  O53  1  0.96543100  0.85069700  0.88604100  1.0
  O  O54  1  0.82153300  0.34129500  0.37764400  1.0
  O  O55  1  0.41699700  0.06574000  0.31091900  1.0
  O  O56  1  0.62233200  0.86498900  0.33109100  1.0
  O  O57  1  0.61663700  0.29392200  0.89966300  1.0
  O  O58  1  0.09897600  0.45099300  0.40829300  1.0
  O  O59  1  0.45190100  0.13552500  0.58902300  1.0
  O  O60  1  0.38088400  0.63335900  0.66672100  1.0
  O  O61  1  0.10488700  0.71568200  0.38436800  1.0
  O  O62  1  0.67029900  0.13704600  0.37700800  1.0
  O  O63  1  0.88303300  0.12922500  0.16317200  1.0
  O  O64  1  0.12318100  0.58495600  0.61416600  1.0
  O  O65  1  0.90879800  0.79983000  0.61969700  1.0
  O  O66  1  0.18598900  0.16651400  0.59047700  1.0
  O  O67  1  0.04742800  0.65432500  0.12165200  1.0
  O  O68  1  0.59962400  0.63458900  0.45850700  1.0
  O  O69  1  0.81544000  0.06569900  0.92445300  1.0
  O  O70  1  0.38327400  0.19821000  0.08623700  1.0
  O  O71  1  0.38477000  0.41657900  0.87718600  1.0

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