Li3Cr2(PO4)3

高熵材料 HEA

MP-ID: mp-831192 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li3Cr2(PO4)3

MP-ID

mp-831192

Elements

Sites

Density

2.9522

g/cm³

Volume

460.93

Å³

Cell a

8.3675

Cell b

8.3783

Cell c

8.9804

α Angle

117.67

β Angle

89.99

γ Angle

119.90

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
11.67	7.5839	6.6	(0,0,1)
12.81	6.9082	3.9	(1,-1,0)
14.44	6.1340	100.0	(0,1,0)
14.50	6.1082	47.7	(1,0,-1)
19.81	4.4825	49.0	(1,0,1)
19.83	4.4774	26.1	(1,-1,-1)
21.19	4.1931	98.8	(1,1,-1)
21.21	4.1891	2.8	(1,-2,1)
21.24	4.1838	95.4	(2,-1,0)
23.46	3.7920	13.0	(0,0,2)
24.21	3.6761	39.0	(1,1,0)
24.24	3.6720	5.6	(1,-2,0)
24.29	3.6647	31.3	(2,-1,1)
24.30	3.6630	31.7	(1,1,-2)
24.31	3.6619	38.0	(2,-1,-1)
24.31	3.6618	69.6	(1,-2,2)
24.89	3.5778	2.0	(2,-2,1)
25.78	3.4554	58.3	(0,2,-2)
25.79	3.4541	41.9	(2,-2,0)
29.12	3.0670	3.7	(0,2,0)
29.24	3.0543	3.5	(2,-2,2)
29.24	3.0541	34.0	(2,0,-2)
31.54	2.8365	3.2	(2,-2,-1)
31.59	2.8325	4.1	(0,2,-3)

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Energy Properties

Formation Energy/atom

2.84035

eV/atom

Energy/atom

-2.19239

eV/atom

Energy above Hull

5.5079

eV/atom

Uncorrected Energy

-1.9925

eV/atom

Volume/atom

11.52

Å³

c/a Ratio

1.0732

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0227

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.021740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.150

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1059

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1944

J/mol·K

Ω Parameter

0.3224

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.198%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9589

smaller = more stable mixing

VEC

3.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.451

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwsva aaabwwtv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-831192

Reference Citation

The crystal structure and related material properties of Li3Cr2(PO4)3 were obtained from the Materials Project database (MP-ID: mp-831192, 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_Li3Cr2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.36751800
_cell_length_b   8.37831605
_cell_length_c   8.98036359
_cell_angle_alpha   117.67066876
_cell_angle_beta   89.98888583
_cell_angle_gamma   119.89519732
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cr2(PO4)3
_chemical_formula_sum   'Li6 Cr4 P6 O24'
_cell_volume   460.93098182
_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  0.08213800  0.11610800  0.15163100  1.0
  Li  Li1  1  0.32849000  0.77673300  0.14346400  1.0
  Li  Li2  1  0.74561000  0.18467700  0.37342800  1.0
  Li  Li3  1  0.26918500  0.46481200  0.86217400  1.0
  Li  Li4  1  0.67187000  0.20496700  0.86492900  1.0
  Li  Li5  1  0.92121000  0.86823800  0.86558500  1.0
  Cr  Cr6  1  0.35225000  0.61028000  0.04482400  1.0
  Cr  Cr7  1  0.14673500  0.41632000  0.43609100  1.0
  Cr  Cr8  1  0.85645100  0.57569100  0.56795900  1.0
  Cr  Cr9  1  0.65448100  0.38901100  0.95871500  1.0
  P  P10  1  0.03822400  0.29220900  0.24823600  1.0
  P  P11  1  0.46053500  0.99815600  0.25298600  1.0
  P  P12  1  0.74952000  0.70526100  0.25260800  1.0
  P  P13  1  0.25264300  0.28958300  0.75024800  1.0
  P  P14  1  0.53666600  0.99925000  0.74904700  1.0
  P  P15  1  0.96133200  0.69886700  0.75636100  1.0
  O  O16  1  0.17347800  0.30877300  0.19914800  1.0
  O  O17  1  0.13251800  0.48479500  0.26313400  1.0
  O  O18  1  0.46360500  0.10901300  0.10022200  1.0
  O  O19  1  0.25405700  0.85049300  0.26947300  1.0
  O  O20  1  0.99970700  0.97086500  0.41975700  1.0
  O  O21  1  0.49120300  0.26542900  0.20132200  1.0
  O  O22  1  0.53203600  0.63422200  0.19703000  1.0
  O  O23  1  0.79387600  0.05709600  0.09454700  1.0
  O  O24  1  0.84576700  0.44454100  0.09147200  1.0
  O  O25  1  0.19758300  0.41827000  0.58192500  1.0
  O  O26  1  0.12476300  0.40370000  0.73303500  1.0
  O  O27  1  0.62024800  0.78892300  0.42454700  1.0
  O  O28  1  0.38652200  0.22480300  0.57267700  1.0
  O  O29  1  0.87244400  0.56902600  0.28133700  1.0
  O  O30  1  0.79989700  0.58409400  0.41753300  1.0
  O  O31  1  0.15945200  0.55425600  0.90699100  1.0
  O  O32  1  0.21034000  0.93641600  0.90776800  1.0
  O  O33  1  0.46902100  0.36202600  0.80646700  1.0
  O  O34  1  0.50703300  0.72134000  0.80956100  1.0
  O  O35  1  0.98723100  0.02524000  0.57890800  1.0
  O  O36  1  0.74470800  0.14273600  0.73343500  1.0
  O  O37  1  0.52405800  0.90347400  0.89207400  1.0
  O  O38  1  0.86729600  0.50686300  0.74146500  1.0
  O  O39  1  0.83244300  0.68495100  0.80725300  1.0

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