LiCr2(PO4)3

高熵材料 HEA

MP-ID: mp-939764 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiCr2(PO4)3

MP-ID

mp-939764

Elements

Sites

Density

3.0129

g/cm³

Volume

436.34

Å³

Cell a

8.3246

Cell b

8.3443

Cell c

8.6830

α Angle

118.45

β Angle

90.25

γ Angle

119.85

Space Group

P-1

Point Group

-1

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
12.22	7.2422	2.5	(0,0,1)
12.91	6.8574	1.3	(1,-1,0)
14.67	6.0366	93.6	(0,1,0)
14.72	6.0170	2.3	(1,0,-1)
14.79	5.9916	26.3	(1,-1,1)
20.41	4.3516	39.4	(1,-1,-1)
20.47	4.3379	23.0	(1,0,1)
20.49	4.3342	3.8	(0,1,-2)
21.27	4.1769	16.5	(1,1,-1)
21.30	4.1720	50.0	(1,-2,1)
21.35	4.1623	63.2	(2,-1,0)
24.56	3.6250	37.4	(1,-2,0)
24.58	3.6214	10.8	(1,1,0)
24.58	3.6211	11.8	(0,0,2)
24.62	3.6155	15.3	(2,-1,-1)
24.63	3.6151	38.0	(1,1,-2)
24.69	3.6052	22.1	(1,-2,2)
24.72	3.6020	33.7	(2,-1,1)
24.93	3.5723	1.6	(0,2,-1)
25.00	3.5622	3.5	(2,0,-1)
25.99	3.4283	100.0	(0,2,-2)
26.02	3.4247	18.6	(2,0,0)
29.60	3.0183	4.2	(0,2,0)
29.70	3.0085	1.7	(2,0,-2)

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Energy Properties

Formation Energy/atom

1.32680

eV/atom

Energy/atom

-4.05303

eV/atom

Energy above Hull

3.8265

eV/atom

Uncorrected Energy

-3.7236

eV/atom

Volume/atom

12.12

Å³

c/a Ratio

1.0431

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.3368

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.016810

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

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)

aaacbmeu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-939764

Reference Citation

The crystal structure and related material properties of LiCr2(PO4)3 were obtained from the Materials Project database (MP-ID: mp-939764, 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   8.32462900
_cell_length_b   8.34424688
_cell_length_c   8.68302937
_cell_angle_alpha   118.44634004
_cell_angle_beta   90.24742162
_cell_angle_gamma   119.84613132
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCr2(PO4)3
_chemical_formula_sum   'Li2 Cr4 P6 O24'
_cell_volume   436.33876575
_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  0.07098400  0.60109200  0.57627100  1.0
  Li  Li1  1  0.92901600  0.39890800  0.42372900  1.0
  Cr  Cr2  1  0.28048700  0.93106900  0.92697100  1.0
  Cr  Cr3  1  0.77222700  0.91967600  0.43491600  1.0
  Cr  Cr4  1  0.22777300  0.08032400  0.56508400  1.0
  Cr  Cr5  1  0.71951300  0.06893100  0.07302900  1.0
  P  P6  1  0.74802000  0.21267300  0.25080400  1.0
  P  P7  1  0.52859600  0.50133200  0.75298100  1.0
  P  P8  1  0.97297400  0.22449900  0.74771100  1.0
  P  P9  1  0.02702600  0.77550100  0.25228900  1.0
  P  P10  1  0.47140400  0.49866800  0.24701900  1.0
  P  P11  1  0.25198000  0.78732700  0.74919600  1.0
  O  O12  1  0.59394500  0.35653600  0.75319800  1.0
  O  O13  1  0.39184300  0.03395200  0.43141100  1.0
  O  O14  1  0.03147300  0.54600000  0.07855700  1.0
  O  O15  1  0.60801500  0.01324100  0.24480000  1.0
  O  O16  1  0.73008800  0.13969200  0.76990600  1.0
  O  O17  1  0.13308800  0.25007100  0.94583200  1.0
  O  O18  1  0.91152000  0.20822700  0.26915700  1.0
  O  O19  1  0.29779500  0.58397800  0.58862200  1.0
  O  O20  1  0.77086700  0.75744600  0.70519400  1.0
  O  O21  1  0.38956000  0.37382000  0.39083900  1.0
  O  O22  1  0.78619600  0.07249400  0.92567900  1.0
  O  O23  1  0.07859200  0.12568100  0.69745000  1.0
  O  O24  1  0.92140800  0.87431900  0.30255000  1.0
  O  O25  1  0.21380400  0.92750600  0.07432100  1.0
  O  O26  1  0.61044000  0.62618000  0.60916100  1.0
  O  O27  1  0.22913300  0.24255400  0.29480600  1.0
  O  O28  1  0.70220500  0.41602200  0.41137800  1.0
  O  O29  1  0.08848000  0.79177300  0.73084300  1.0
  O  O30  1  0.86691200  0.74992900  0.05416800  1.0
  O  O31  1  0.26991200  0.86030800  0.23009400  1.0
  O  O32  1  0.39198500  0.98675900  0.75520000  1.0
  O  O33  1  0.96852700  0.45400000  0.92144300  1.0
  O  O34  1  0.60815700  0.96604800  0.56858900  1.0
  O  O35  1  0.40605500  0.64346400  0.24680200  1.0

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