Ga3Cu

传统材料 TRA

MP-ID: mp-984518 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ga3Cu

MP-ID

mp-984518

Elements

Sites

Density

6.8916

g/cm³

Volume

65.71

Å³

Cell a

4.0353

Cell b

4.0353

Cell c

4.0353

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 5)

2θ	d (Å)	I	hkl
38.65	2.3298	100.0	(1,1,1)
44.93	2.0177	48.3	(2,0,0)
65.41	1.4267	29.9	(2,2,0)
78.63	1.2167	34.3	(3,1,1)
82.87	1.1649	10.0	(2,2,2)

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Energy Properties

Formation Energy/atom

0.06215

eV/atom

Energy/atom

-11.23164

eV/atom

Energy above Hull

0.1223

eV/atom

Uncorrected Energy

-3.2367

eV/atom

Volume/atom

16.43

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.640

Family

Binary Alloy

Matrix Element

Ga · 0.750

Related Tasks

Related computation task IDs (5)

aaadbutn aaadnvzz aaadusmb aaaetisp aaafczfx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984518

Reference Citation

The crystal structure and related material properties of Ga3Cu were obtained from the Materials Project database (MP-ID: mp-984518, 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_Ga3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03533300
_cell_length_b   4.03533300
_cell_length_c   4.03533300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga3Cu
_chemical_formula_sum   'Ga3 Cu1'
_cell_volume   65.71100916
_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
  Ga  Ga0  1  0.00000000  0.50000000  0.50000000  1.0
  Ga  Ga1  1  0.50000000  0.00000000  0.50000000  1.0
  Ga  Ga2  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu3  1  0.00000000  0.00000000  0.00000000  1.0

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