CrGaSe3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-8829 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

CrGaSe3

MP-ID

mp-8829

Elements

Sites

Density

4.9341

g/cm³

Volume

482.74

Å³

Cell a

3.7664

Cell b

10.2600

Cell c

12.4922

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
11.16	7.9286	72.3	(0,1,1)
14.18	6.2461	18.8	(0,0,2)
17.29	5.1300	9.1	(0,2,0)
18.70	4.7455	31.4	(0,2,1)
22.43	3.9643	7.0	(0,2,2)
23.05	3.8584	5.1	(0,1,3)
24.69	3.6061	10.9	(1,0,1)
27.03	3.2986	2.4	(0,3,1)
27.59	3.2330	9.5	(0,2,3)
28.58	3.1231	29.7	(0,0,4)
29.02	3.0769	17.5	(1,1,2)
29.42	3.0360	75.1	(1,2,0)
29.78	2.9998	29.6	(0,3,2)
29.91	2.9877	36.6	(0,1,4)
30.30	2.9501	71.6	(1,2,1)
32.04	2.7933	9.9	(1,0,3)
33.92	2.6429	1.5	(0,3,3)
36.20	2.4815	31.7	(1,3,1)
37.03	2.4275	33.1	(0,1,5)
38.36	2.3465	5.8	(1,3,2)
38.46	2.3407	1.9	(1,1,4)
39.06	2.3062	3.2	(0,3,4)
40.15	2.2462	3.4	(0,2,5)
41.48	2.1769	25.8	(1,2,4)

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Energy Properties

Formation Energy/atom

-0.86176

eV/atom

Energy/atom

-5.49554

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.6794

eV/atom

Volume/atom

24.14

Å³

c/a Ratio

3.3167

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.024860

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

4.7916

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.892%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4021

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.307

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

Se-rich Multi-Component

Matrix Element

Se · 0.600

Related Tasks

Related computation task IDs (4)

aaadpepe aaadrewt aaaetryw aaaevukh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8829

Reference Citation

The crystal structure and related material properties of CrGaSe3 were obtained from the Materials Project database (MP-ID: mp-8829, 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_CrGaSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76641143
_cell_length_b   10.26003063
_cell_length_c   12.49218408
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrGaSe3
_chemical_formula_sum   'Cr4 Ga4 Se12'
_cell_volume   482.74167348
_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
  Cr  Cr0  1  0.25000000  0.40383641  0.61046166  1.0
  Cr  Cr1  1  0.75000000  0.59616359  0.38953834  1.0
  Cr  Cr2  1  0.25000000  0.90383641  0.88953834  1.0
  Cr  Cr3  1  0.75000000  0.09616359  0.11046166  1.0
  Ga  Ga4  1  0.75000000  0.26675881  0.79405342  1.0
  Ga  Ga5  1  0.25000000  0.73324119  0.20594658  1.0
  Ga  Ga6  1  0.75000000  0.76675881  0.70594658  1.0
  Ga  Ga7  1  0.25000000  0.23324119  0.29405342  1.0
  Se  Se8  1  0.25000000  0.92672059  0.09521555  1.0
  Se  Se9  1  0.75000000  0.07327941  0.90478445  1.0
  Se  Se10  1  0.25000000  0.42672059  0.40478445  1.0
  Se  Se11  1  0.75000000  0.57327941  0.59521555  1.0
  Se  Se12  1  0.75000000  0.08964872  0.31875217  1.0
  Se  Se13  1  0.25000000  0.91035128  0.68124783  1.0
  Se  Se14  1  0.75000000  0.58964872  0.18124783  1.0
  Se  Se15  1  0.25000000  0.41035128  0.81875217  1.0
  Se  Se16  1  0.25000000  0.26474656  0.10499726  1.0
  Se  Se17  1  0.75000000  0.73525344  0.89500274  1.0
  Se  Se18  1  0.25000000  0.76474656  0.39500274  1.0
  Se  Se19  1  0.75000000  0.23525344  0.60499726  1.0

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