Li3Cr5O10

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-762282 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li3Cr5O10

MP-ID

mp-762282

Elements

Sites

Density

3.9573

g/cm³

Volume

184.96

Å³

Cell a

5.1302

Cell b

5.9698

Cell c

6.6409

α Angle

103.59

β Angle

97.60

γ Angle

106.68

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
18.15	4.8887	100.0	(0,1,-1)
35.54	2.5261	11.2	(2,-1,0)
35.59	2.5222	11.4	(1,-1,-2)
35.67	2.5171	11.0	(1,1,1)
36.77	2.4443	3.4	(0,2,-2)
37.11	2.4223	2.6	(2,0,-1)
37.15	2.4198	2.6	(1,-2,-1)
37.34	2.4085	2.5	(1,0,2)
43.07	2.1003	20.5	(2,-2,1)
43.10	2.0990	20.4	(1,2,0)
43.13	2.0975	20.4	(1,0,-3)
47.03	1.9323	3.0	(2,1,-2)
47.05	1.9315	2.9	(1,-3,0)
47.29	1.9223	2.9	(1,-1,3)
56.47	1.6296	1.0	(0,3,-3)
56.73	1.6227	4.9	(1,3,-1)
56.78	1.6215	4.8	(2,-3,2)
56.84	1.6199	4.7	(1,1,-4)
62.20	1.4925	5.0	(2,2,-3)
62.21	1.4924	5.0	(1,-4,1)
62.48	1.4865	4.9	(1,-2,4)
62.70	1.4818	5.6	(3,-2,-2)
62.92	1.4771	5.5	(3,0,1)
63.02	1.4750	5.6	(0,2,3)

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Energy Properties

Formation Energy/atom

-2.24135

eV/atom

Energy/atom

-7.98977

eV/atom

Energy above Hull

0.0687

eV/atom

Uncorrected Energy

-7.0528

eV/atom

Volume/atom

10.28

Å³

c/a Ratio

1.2945

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.070280

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9810

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1559

J/mol·K

Ω Parameter

1.3939

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.432%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0347

smaller = more stable mixing

VEC

4.056

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.164

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8929

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.502

Family

O-rich Multi-Component

Matrix Element

O · 0.556

Related Tasks

Related computation task IDs (2)

aaabyxny aaaeaked

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-762282

Reference Citation

The crystal structure and related material properties of Li3Cr5O10 were obtained from the Materials Project database (MP-ID: mp-762282, 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_Li3Cr5O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13014900
_cell_length_b   5.96981432
_cell_length_c   6.64090518
_cell_angle_alpha   103.58930038
_cell_angle_beta   97.60112156
_cell_angle_gamma   106.68063246
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cr5O10
_chemical_formula_sum   'Li3 Cr5 O10'
_cell_volume   184.96424751
_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  0.20322000  0.90148800  0.90180100  1.0
  Li  Li1  1  0.79678000  0.09851200  0.09819900  1.0
  Li  Li2  1  0.00000000  0.50000000  0.50000000  1.0
  Cr  Cr3  1  0.39876500  0.79635300  0.30609400  1.0
  Cr  Cr4  1  0.00000000  0.00000000  0.50000000  1.0
  Cr  Cr5  1  0.20274100  0.40116300  0.90386400  1.0
  Cr  Cr6  1  0.60123500  0.20364700  0.69390600  1.0
  Cr  Cr7  1  0.79725900  0.59883700  0.09613600  1.0
  O  O8  1  0.29030900  0.87278900  0.58759900  1.0
  O  O9  1  0.49168200  0.72980000  0.02134800  1.0
  O  O10  1  0.08881000  0.92344600  0.21139000  1.0
  O  O11  1  0.27874700  0.31707100  0.61649200  1.0
  O  O12  1  0.70969100  0.12721100  0.41240100  1.0
  O  O13  1  0.50831800  0.27020000  0.97865200  1.0
  O  O14  1  0.91119000  0.07655400  0.78861000  1.0
  O  O15  1  0.09487400  0.47120800  0.18553200  1.0
  O  O16  1  0.72125300  0.68292900  0.38350800  1.0
  O  O17  1  0.90512600  0.52879200  0.81446800  1.0

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