Li3Cr3GaO8

High-Entropy Materials HEA

MP-ID: mp-803565 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li3Cr3GaO8

MP-ID

mp-803565

Elements

Sites

Density

4.2129

g/cm³

Volume

295.24

Å³

Cell a

5.1823

Cell b

5.9195

Cell c

10.6327

α Angle

105.77

β Angle

94.70

γ Angle

107.15

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
16.49	5.3762	1.5	(0,1,0)
17.61	5.0361	1.0	(0,0,2)
20.07	4.4251	1.1	(0,1,-2)
23.05	3.8588	27.6	(1,0,-2)
27.62	3.2296	86.8	(1,0,2)
31.51	2.8388	13.3	(1,-2,1)
35.66	2.5180	31.4	(0,0,4)
35.72	2.5139	100.0	(0,2,-3)
36.88	2.4372	18.9	(2,0,0)
37.20	2.4168	27.3	(0,2,1)
41.44	2.1787	27.1	(1,2,-1)
42.83	2.1117	55.5	(2,-2,-1)
46.86	1.9387	13.4	(1,-2,-3)
47.10	1.9294	39.6	(2,0,-4)
47.11	1.9291	9.3	(2,-2,3)
49.73	1.8333	14.6	(1,-2,5)
52.29	1.7496	4.1	(1,2,-5)
54.59	1.6810	8.0	(1,0,-6)
56.28	1.6347	12.4	(3,-2,1)
56.35	1.6327	12.4	(3,0,-2)
57.03	1.6148	3.4	(2,0,4)
57.11	1.6128	5.0	(2,2,-3)
59.17	1.5616	18.3	(1,2,3)
61.51	1.5075	16.0	(1,0,6)

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Energy Properties

Formation Energy/atom

0.97234

eV/atom

Energy/atom

-4.18084

eV/atom

Energy above Hull

3.3139

eV/atom

Uncorrected Energy

-3.6952

eV/atom

Volume/atom

9.84

Å³

c/a Ratio

2.0517

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

27.7347

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.093940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6407

J/mol·K

Ω Parameter

1.0845

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.540%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0516

smaller = more stable mixing

VEC

3.733

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.122

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8365

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtssj aaabwbuw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-803565

Reference Citation

The crystal structure and related material properties of Li3Cr3GaO8 were obtained from the Materials Project database (MP-ID: mp-803565, 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_Li3Cr3GaO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18233800
_cell_length_b   5.91950379
_cell_length_c   10.63268304
_cell_angle_alpha   105.77395059
_cell_angle_beta   94.69765241
_cell_angle_gamma   107.14899174
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cr3GaO8
_chemical_formula_sum   'Li6 Cr6 Ga2 O16'
_cell_volume   295.24451600
_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  0.99296600  0.48524800  0.00123700  1.0
  Li  Li1  1  0.50970600  0.12796000  0.74683600  1.0
  Li  Li2  1  0.99408100  0.24538800  0.50181600  1.0
  Li  Li3  1  0.50441500  0.37891200  0.24909800  1.0
  Li  Li4  1  0.99361700  0.00736300  0.00319600  1.0
  Li  Li5  1  0.99596100  0.74955200  0.50122100  1.0
  Cr  Cr6  1  0.74204600  0.80919900  0.87438000  1.0
  Cr  Cr7  1  0.74901900  0.31636500  0.87277300  1.0
  Cr  Cr8  1  0.75165100  0.56356900  0.37432000  1.0
  Cr  Cr9  1  0.25969000  0.69076800  0.12546600  1.0
  Cr  Cr10  1  0.26209200  0.44186400  0.62585600  1.0
  Cr  Cr11  1  0.74011000  0.06035900  0.37271800  1.0
  Ga  Ga12  1  0.24672500  0.93522300  0.62575000  1.0
  Ga  Ga13  1  0.24889200  0.17711600  0.12905800  1.0
  O  O14  1  0.40005500  0.90541300  0.93813700  1.0
  O  O15  1  0.39769900  0.41260900  0.94302700  1.0
  O  O16  1  0.90592900  0.04281300  0.69035300  1.0
  O  O17  1  0.91315200  0.78280100  0.18729200  1.0
  O  O18  1  0.91672500  0.53728000  0.68540700  1.0
  O  O19  1  0.39290100  0.15825400  0.43861100  1.0
  O  O20  1  0.90192400  0.28679500  0.19253500  1.0
  O  O21  1  0.40668200  0.66526900  0.44098400  1.0
  O  O22  1  0.60759900  0.33877000  0.56085900  1.0
  O  O23  1  0.08279400  0.72111200  0.81352800  1.0
  O  O24  1  0.07723000  0.19038800  0.81615200  1.0
  O  O25  1  0.07889100  0.44065600  0.31614900  1.0
  O  O26  1  0.61760300  0.86229300  0.54858500  1.0
  O  O27  1  0.61111300  0.59513200  0.05691300  1.0
  O  O28  1  0.08644500  0.97043600  0.31347500  1.0
  O  O29  1  0.61249800  0.10136900  0.05415000  1.0

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