Li3CrP2O9

高熵材料 HEA

MP-ID: mp-850889 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

Li3CrP2O9

MP-ID

mp-850889

Elements

Sites

Density

2.6274

g/cm³

Volume

704.71

Å³

Cell a

8.8386

Cell b

6.8236

Cell c

11.6851

α Angle

89.46

β Angle

90.00

γ Angle

90.00

Space Group

P2_1

Point Group

Crystal System

Monoclinic

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
12.56	7.0490	100.0	(1,0,1)
14.97	5.9164	2.3	(0,1,1)
15.10	5.8684	2.2	(0,1,-1)
15.17	5.8423	21.2	(0,0,2)
16.41	5.4011	1.2	(1,1,0)
18.04	4.9165	6.1	(1,1,1)
18.15	4.8889	6.7	(1,1,-1)
18.20	4.8738	5.4	(1,0,2)
19.91	4.4584	16.2	(0,1,2)
20.09	4.4193	4.5	(2,0,0)
20.10	4.4175	16.4	(0,1,-2)
21.50	4.1335	21.0	(2,0,1)
22.33	3.9807	12.0	(1,1,2)
22.50	3.9514	11.6	(1,1,-2)
24.98	3.5642	6.4	(1,0,3)
25.15	3.5406	2.2	(2,1,1)
25.23	3.5302	2.2	(2,1,-1)
25.27	3.5245	5.2	(2,0,2)
26.12	3.4117	5.9	(0,2,0)
28.15	3.1703	5.9	(1,1,3)
28.35	3.1481	5.6	(1,1,-3)
28.44	3.1387	5.7	(2,1,2)
28.57	3.1243	5.5	(2,1,-2)
29.01	3.0777	22.2	(1,2,1)

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Energy Properties

Formation Energy/atom

-2.43166

eV/atom

Energy/atom

-7.14782

eV/atom

Energy above Hull

0.0879

eV/atom

Uncorrected Energy

-6.6024

eV/atom

Volume/atom

11.75

Å³

c/a Ratio

1.3221

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0009

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.005680

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

0.133

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0776

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9589

J/mol·K

Ω Parameter

0.2303

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.619%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0127

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.110

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7773

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzmbi aaaecxpw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850889

Reference Citation

The crystal structure and related material properties of Li3CrP2O9 were obtained from the Materials Project database (MP-ID: mp-850889, 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_Li3CrP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.83854700
_cell_length_b   6.82362400
_cell_length_c   11.68512585
_cell_angle_alpha   89.46476665
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3CrP2O9
_chemical_formula_sum   'Li12 Cr4 P8 O36'
_cell_volume   704.70995757
_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  0.38974300  0.39279100  0.92055000  1.0
  Li  Li1  1  0.24518700  0.31668600  0.50808300  1.0
  Li  Li2  1  0.90559200  0.24058400  0.25652900  1.0
  Li  Li3  1  0.09431600  0.26003000  0.75637500  1.0
  Li  Li4  1  0.75457200  0.18353900  0.00901800  1.0
  Li  Li5  1  0.61062300  0.10709900  0.42086200  1.0
  Li  Li6  1  0.11062300  0.89290100  0.57913800  1.0
  Li  Li7  1  0.25457200  0.81646100  0.99098200  1.0
  Li  Li8  1  0.59431600  0.73997000  0.24362500  1.0
  Li  Li9  1  0.40559200  0.75941600  0.74347100  1.0
  Li  Li10  1  0.74518700  0.68331400  0.49191700  1.0
  Li  Li11  1  0.88974300  0.60720900  0.07945000  1.0
  Cr  Cr12  1  0.75517400  0.48103200  0.75486700  1.0
  Cr  Cr13  1  0.24531500  0.02067100  0.25331900  1.0
  Cr  Cr14  1  0.74531500  0.97932900  0.74668100  1.0
  Cr  Cr15  1  0.25517400  0.51896800  0.24513300  1.0
  P  P16  1  0.12751400  0.26919700  0.03820300  1.0
  P  P17  1  0.53648200  0.26436600  0.16842900  1.0
  P  P18  1  0.46361900  0.23528200  0.66904900  1.0
  P  P19  1  0.87193500  0.23081000  0.53850300  1.0
  P  P20  1  0.37193500  0.76919000  0.46149700  1.0
  P  P21  1  0.96361900  0.76471800  0.33095100  1.0
  P  P22  1  0.03648200  0.73563400  0.83157100  1.0
  P  P23  1  0.62751400  0.73080300  0.96179700  1.0
  O  O24  1  0.21736300  0.45102500  0.08769700  1.0
  O  O25  1  0.46921800  0.45595400  0.22329100  1.0
  O  O26  1  0.80173500  0.42234600  0.59112300  1.0
  O  O27  1  0.53644400  0.41188200  0.73507500  1.0
  O  O28  1  0.95988900  0.28968700  0.06916200  1.0
  O  O29  1  0.20717500  0.28454700  0.29611400  1.0
  O  O30  1  0.70471500  0.25562200  0.19385600  1.0
  O  O31  1  0.16865100  0.26655100  0.91201600  1.0
  O  O32  1  0.48779800  0.24570500  0.53931600  1.0
  O  O33  1  0.51264000  0.25331300  0.03896700  1.0
  O  O34  1  0.83158500  0.23421600  0.41190700  1.0
  O  O35  1  0.29501400  0.24255900  0.69336100  1.0
  O  O36  1  0.79237800  0.23661700  0.79301600  1.0
  O  O37  1  0.03980700  0.20798600  0.56919000  1.0
  O  O38  1  0.45939300  0.08599500  0.23345400  1.0
  O  O39  1  0.19862500  0.07671100  0.09349600  1.0
  O  O40  1  0.53314500  0.04135900  0.72298400  1.0
  O  O41  1  0.78408200  0.04559700  0.58909700  1.0
  O  O42  1  0.28408200  0.95440300  0.41090300  1.0
  O  O43  1  0.03314500  0.95864100  0.27701600  1.0
  O  O44  1  0.69862500  0.92328900  0.90650400  1.0
  O  O45  1  0.95939300  0.91400500  0.76654600  1.0
  O  O46  1  0.53980700  0.79201400  0.43081000  1.0
  O  O47  1  0.29237800  0.76338300  0.20698400  1.0
  O  O48  1  0.79501400  0.75744100  0.30663900  1.0
  O  O49  1  0.33158500  0.76578400  0.58809300  1.0
  O  O50  1  0.01264000  0.74668700  0.96103300  1.0
  O  O51  1  0.66865100  0.73344900  0.08798400  1.0
  O  O52  1  0.98779800  0.75429500  0.46068400  1.0
  O  O53  1  0.20471500  0.74437800  0.80614400  1.0
  O  O54  1  0.70717500  0.71545300  0.70388600  1.0
  O  O55  1  0.45988900  0.71031300  0.93083800  1.0
  O  O56  1  0.03644400  0.58811800  0.26492500  1.0
  O  O57  1  0.30173500  0.57765400  0.40887700  1.0
  O  O58  1  0.96921800  0.54404600  0.77670900  1.0
  O  O59  1  0.71736300  0.54897500  0.91230300  1.0

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