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CdGa2Au3

Alexandria ALEX

Alex-ID: agm005702277 · Space group: Pmma (#51)

Basic Information

Formula
CdGa2Au3
Alex-ID
agm005702277
Elements
3
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
234.28
ų
Cell a
3.5439
Å
Cell b
5.9073
Å
Cell c
11.1911
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdGa2Au3
Cd
2.00 · 16.7%
Ga
4.00 · 33.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-0.1788
eV/atom
Corrected total energy
-35.7737
eV
Raw total energy
-35.7737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
3.8580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1008_spg51

Decomposition

GaAu CdAu

Computed at

2023-08-29 16:16:38.762965

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005702277).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005702277
data_agm005702277
_cell_length_a     3.54388
_cell_length_b     5.90727
_cell_length_c     11.19112
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.28253
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cd1 Cd 0.00000 0.99188 0.99279 1.00000
  Cd2 Cd 0.00000 0.49188 0.00721 1.00000
  Ga1 Ga 0.00000 0.99188 0.29921 1.00000
  Ga2 Ga 0.50000 0.99189 0.62983 1.00000
  Ga3 Ga 0.00000 0.49188 0.70079 1.00000
  Ga4 Ga 0.50000 0.49189 0.37017 1.00000
  Au1 Au 0.50000 0.24227 0.17342 1.00000
  Au2 Au 0.50000 0.24149 0.82658 1.00000
  Au3 Au 0.00000 0.24190 0.50000 1.00000
  Au4 Au 0.50000 0.74227 0.82658 1.00000
  Au5 Au 0.50000 0.74149 0.17342 1.00000
  Au6 Au 0.00000 0.74190 0.50000 1.00000
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