Li2Cr2(PO4)3

高熵材料 HEA

MP-ID: mp-850906 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2Cr2(PO4)3

MP-ID

mp-850906

Elements

Sites

Density

2.9462

g/cm³

Volume

454.03

Å³

Cell a

8.3195

Cell b

8.3657

Cell c

8.9046

α Angle

62.19

β Angle

62.39

γ Angle

60.35

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
11.79	7.5068	8.5	(0,0,1)
12.80	6.9165	2.9	(0,1,0)
12.85	6.8907	1.6	(1,0,0)
14.50	6.1103	85.1	(0,1,1)
14.57	6.0801	100.0	(1,1,0)
14.58	6.0742	64.5	(1,0,1)
19.95	4.4496	88.0	(1,0,-1)
19.96	4.4493	70.8	(0,1,-1)
20.03	4.4326	84.8	(1,1,2)
21.19	4.1930	26.0	(1,-1,0)
21.24	4.1827	17.5	(1,2,1)
21.36	4.1597	20.7	(2,1,1)
23.22	3.8305	1.6	(0,1,2)
23.70	3.7534	21.3	(0,0,2)
24.29	3.6647	59.9	(1,-1,-1)
24.34	3.6567	62.8	(1,-1,1)
24.35	3.6552	52.3	(1,2,0)
24.37	3.6524	66.5	(1,2,2)
24.43	3.6438	58.6	(2,1,0)
24.50	3.6332	58.8	(2,1,2)
29.23	3.0552	59.5	(0,2,2)
29.38	3.0401	62.5	(2,2,0)
29.41	3.0371	57.5	(2,0,2)
31.83	2.8116	1.5	(2,2,3)

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Energy Properties

Formation Energy/atom

-2.56745

eV/atom

Energy/atom

-7.76460

eV/atom

Energy above Hull

0.0287

eV/atom

Uncorrected Energy

-7.1203

eV/atom

Volume/atom

11.95

Å³

c/a Ratio

1.0703

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9991

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.158

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0556

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7765

J/mol·K

Ω Parameter

0.4156

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.202%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8961

smaller = more stable mixing

VEC

4.053

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.644

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7615

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadznba

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850906

Reference Citation

The crystal structure and related material properties of Li2Cr2(PO4)3 were obtained from the Materials Project database (MP-ID: mp-850906, 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_Li2Cr2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.31952000
_cell_length_b   8.36566171
_cell_length_c   8.90464345
_cell_angle_alpha   62.19180908
_cell_angle_beta   62.38856400
_cell_angle_gamma   60.34550516
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cr2(PO4)3
_chemical_formula_sum   'Li4 Cr4 P6 O24'
_cell_volume   454.03310725
_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  0.33090800  0.07633900  0.85613100  1.0
  Li  Li1  1  0.08082600  0.73705700  0.86521700  1.0
  Li  Li2  1  0.91917400  0.26294300  0.13478300  1.0
  Li  Li3  1  0.66909200  0.92366100  0.14386900  1.0
  Cr  Cr4  1  0.35359200  0.35100500  0.94990700  1.0
  Cr  Cr5  1  0.14369100  0.14766200  0.56862500  1.0
  Cr  Cr6  1  0.85630900  0.85233800  0.43137500  1.0
  Cr  Cr7  1  0.64640800  0.64899500  0.05009300  1.0
  P  P8  1  0.75225500  0.03616400  0.75059400  1.0
  P  P9  1  0.03544600  0.46347700  0.75043500  1.0
  P  P10  1  0.46687000  0.74724500  0.74804500  1.0
  P  P11  1  0.53313000  0.25275500  0.25195500  1.0
  P  P12  1  0.96455400  0.53652300  0.24956500  1.0
  P  P13  1  0.24774500  0.96383600  0.24940600  1.0
  O  O14  1  0.53783500  0.17060200  0.79979700  1.0
  O  O15  1  0.89431800  0.11866800  0.72604800  1.0
  O  O16  1  0.84421700  0.46703900  0.90913300  1.0
  O  O17  1  0.13225800  0.25588700  0.73514400  1.0
  O  O18  1  0.80139900  0.99593400  0.58035000  1.0
  O  O19  1  0.17181700  0.49513800  0.80141500  1.0
  O  O20  1  0.49023800  0.53621800  0.80463600  1.0
  O  O21  1  0.48617300  0.79468200  0.88949500  1.0
  O  O22  1  0.78688000  0.84224100  0.91193800  1.0
  O  O23  1  0.38367900  0.19751500  0.43010100  1.0
  O  O24  1  0.74170300  0.11627200  0.26397100  1.0
  O  O25  1  0.00492500  0.61435500  0.57627100  1.0
  O  O26  1  0.99507500  0.38564500  0.42372900  1.0
  O  O27  1  0.25829700  0.88372800  0.73602900  1.0
  O  O28  1  0.61632100  0.80248500  0.56989900  1.0
  O  O29  1  0.21312000  0.15775900  0.08806200  1.0
  O  O30  1  0.51382700  0.20531800  0.11050500  1.0
  O  O31  1  0.50976200  0.46378200  0.19536400  1.0
  O  O32  1  0.82818300  0.50486200  0.19858500  1.0
  O  O33  1  0.19860100  0.00406600  0.41965000  1.0
  O  O34  1  0.86774200  0.74411300  0.26485600  1.0
  O  O35  1  0.15578300  0.53296100  0.09086700  1.0
  O  O36  1  0.10568200  0.88133200  0.27395200  1.0
  O  O37  1  0.46216500  0.82939800  0.20020300  1.0

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