CrGa4

Traditional Materials TRA

MP-ID: mp-1070544 · Space group: Im-3m (#229)

Materials Project API

Basic Information

Formula

CrGa4

MP-ID

mp-1070544

Elements

Sites

Density

6.2639

g/cm³

Volume

87.72

Å³

Cell a

4.8481

Cell b

4.8481

Cell c

4.8481

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Im-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.6802

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 12)

2θ	d (Å)	I	hkl
22.46	3.9584	17.3	(1,0,0)
31.97	2.7990	66.1	(1,1,-1)
39.43	2.2854	7.4	(1,1,0)
45.85	1.9792	100.0	(2,0,0)
51.63	1.7703	3.1	(2,1,-1)
56.99	1.6160	16.8	(1,1,1)
62.03	1.4962	3.3	(2,1,0)
66.85	1.3995	15.3	(2,2,-2)
71.50	1.3195	1.6	(2,2,-1)
76.03	1.2518	21.1	(3,1,-1)
84.85	1.1427	31.0	(2,2,0)
89.21	1.0979	1.7	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.10500

eV/atom

Energy/atom

-12.27389

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.2739

eV/atom

Volume/atom

17.54

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.800

Element Family

N/A

Solute Fraction

0.200

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.724

Family

Binary Alloy

Matrix Element

Ga · 0.800

Related Tasks

Related computation task IDs (5)

aaacixsj aaadsnvb aaaehivd aaaeumkx aaafwwic

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1070544

Reference Citation

The crystal structure and related material properties of CrGa4 were obtained from the Materials Project database (MP-ID: mp-1070544, 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_CrGa4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84808185
_cell_length_b   4.84808185
_cell_length_c   4.84808185
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrGa4
_chemical_formula_sum   'Cr1 Ga4'
_cell_volume   87.71784202
_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
  Cr  Cr0  1  0.00000000  0.00000000  0.00000000  1.0
  Ga  Ga1  1  0.50000000  0.00000000  0.00000000  1.0
  Ga  Ga2  1  -0.00000000  0.50000000  0.00000000  1.0
  Ga  Ga3  1  0.00000000  0.00000000  0.50000000  1.0
  Ga  Ga4  1  0.50000000  0.50000000  0.50000000  1.0

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