Li2Cr(PO4)2

High-Entropy Materials HEA

MP-ID: mp-758988 · Space group: P-3 (#147)

Materials Project API

Basic Information

Formula

Li2Cr(PO4)2

MP-ID

mp-758988

Elements

Sites

Density

2.7919

g/cm³

Volume

152.16

Å³

Cell a

4.8670

Cell b

4.8670

Cell c

7.4171

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
11.93	7.4171	74.5	(0,0,0,1)
24.00	3.7085	1.7	(0,0,0,2)
24.29	3.6646	100.0	(1,0,-1,1)
32.15	2.7843	30.0	(1,0,-1,2)
36.34	2.4724	2.8	(0,0,0,3)
36.94	2.4335	6.9	(1,1,-2,0)
36.94	2.4335	13.8	(2,-1,-1,0)
38.95	2.3122	12.7	(2,-1,-1,1)
42.38	2.1326	10.2	(1,0,-1,3)
44.53	2.0346	11.0	(2,-1,-1,2)
44.70	2.0272	9.7	(2,0,-2,1)
49.76	1.8323	8.6	(2,0,-2,2)
52.78	1.7343	5.6	(2,-1,-1,3)
54.03	1.6973	6.9	(1,0,-1,4)
57.46	1.6039	4.5	(2,0,-2,3)
59.33	1.5576	7.1	(3,-1,-2,1)
59.33	1.5576	3.5	(3,-2,-1,1)
62.62	1.4834	1.6	(0,0,0,5)
63.03	1.4749	3.4	(1,1,-2,4)
63.03	1.4749	6.8	(2,-1,-1,4)
63.56	1.4638	2.3	(2,1,-3,2)
63.56	1.4638	4.7	(3,-1,-2,2)
66.56	1.4050	8.5	(3,0,-3,0)
66.56	1.4050	4.2	(3,-3,0,0)

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Energy Properties

Formation Energy/atom

-2.52519

eV/atom

Energy/atom

-7.43946

eV/atom

Energy above Hull

0.0600

eV/atom

Uncorrected Energy

-6.8629

eV/atom

Volume/atom

11.70

Å³

c/a Ratio

1.5240

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.154

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0720

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9127

J/mol·K

Ω Parameter

0.2667

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.554%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9562

smaller = more stable mixing

VEC

3.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.694

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7733

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzdlf aaaefnrc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758988

Reference Citation

The crystal structure and related material properties of Li2Cr(PO4)2 were obtained from the Materials Project database (MP-ID: mp-758988, 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

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Raw CIF Data

# generated using pymatgen
data_Li2Cr(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86701557
_cell_length_b   4.86701557
_cell_length_c   7.41708400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999415
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cr(PO4)2
_chemical_formula_sum   'Li2 Cr1 P2 O8'
_cell_volume   152.15608524
_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  0.33333300  0.66666700  0.18163100  1.0
  Li  Li1  1  0.66666700  0.33333300  0.81836900  1.0
  Cr  Cr2  1  0.00000000  0.00000000  0.50000000  1.0
  P  P3  1  0.33333300  0.66666700  0.72283400  1.0
  P  P4  1  0.66666700  0.33333300  0.27716600  1.0
  O  O5  1  0.04168600  0.68938000  0.65511900  1.0
  O  O6  1  0.33333300  0.66666700  0.92614800  1.0
  O  O7  1  0.31062000  0.35230600  0.65511900  1.0
  O  O8  1  0.64769400  0.95831400  0.65511900  1.0
  O  O9  1  0.35230600  0.04168600  0.34488100  1.0
  O  O10  1  0.68938000  0.64769400  0.34488100  1.0
  O  O11  1  0.66666700  0.33333300  0.07385200  1.0
  O  O12  1  0.95831400  0.31062000  0.34488100  1.0

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