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Cd3Ga

Traditional Materials TRA

MP-ID: mp-1183662 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Cd3Ga
MP-ID
mp-1183662
Elements
2
Sites
8
Density
7.9246
g/cm³
Volume
170.55
ų
Cell a
6.2903
Å
Cell b
6.2903
Å
Cell c
4.9771
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 21)
2θd (Å)Ihkl
16.27 5.4476 1.3 (1,0,-1,0)
24.22 3.6744 5.3 (1,0,-1,1)
28.38 3.1452 2.1 (2,-1,-1,0)
32.88 2.7238 36.3 (2,0,-2,0)
36.09 2.4886 37.5 (0,0,0,2)
37.65 2.3894 100.0 (2,0,-2,1)
37.65 2.3894 50.0 (2,-2,0,1)
46.54 1.9516 1.0 (2,-1,-1,2)
47.81 1.9026 1.1 (3,-1,-2,1)
49.62 1.8372 22.0 (2,0,-2,2)
58.71 1.5726 26.0 (4,-2,-2,0)
65.92 1.4169 27.1 (2,0,-2,3)
68.95 1.3619 2.6 (4,0,-4,0)
68.95 1.3619 1.3 (4,-4,0,0)
70.89 1.3294 9.6 (2,2,-4,2)
70.89 1.3294 19.3 (4,-2,-2,2)
71.87 1.3136 20.8 (4,0,-4,1)
76.57 1.2443 3.9 (0,0,0,4)
80.37 1.1947 3.4 (4,0,-4,2)
80.37 1.1947 1.7 (4,-4,0,2)
85.87 1.1318 4.4 (2,0,-2,4)
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Energy Properties

Formation Energy/atom
0.09591
eV/atom
Energy/atom
-17.84353
eV/atom
Energy above Hull
0.0959
eV/atom
Uncorrected Energy
-17.8435
eV/atom
Volume/atom
21.32
ų
c/a Ratio
0.7912

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cd · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.657
Family
Binary Alloy
Matrix Element
Cd · 0.750

Related Tasks

Related computation task IDs (5)
aaadocha aaadvvyw aaaelwju aaaepypo aaafibxq

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1183662
Reference Citation

The crystal structure and related material properties of Cd3Ga were obtained from the Materials Project database (MP-ID: mp-1183662, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Cd3Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29029495
_cell_length_b   6.29029495
_cell_length_c   4.97713136
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999523
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd3Ga
_chemical_formula_sum   'Cd6 Ga2'
_cell_volume   170.55002009
_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
  Cd  Cd0  1  0.16811840  0.33623580  0.25000000  1.0
  Cd  Cd1  1  0.66376420  0.83188160  0.25000000  1.0
  Cd  Cd2  1  0.16811840  0.83188160  0.25000000  1.0
  Cd  Cd3  1  0.83188160  0.66376420  0.75000000  1.0
  Cd  Cd4  1  0.33623580  0.16811840  0.75000000  1.0
  Cd  Cd5  1  0.83188160  0.16811840  0.75000000  1.0
  Ga  Ga6  1  0.33333300  0.66666700  0.75000000  1.0
  Ga  Ga7  1  0.66666700  0.33333300  0.25000000  1.0
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