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Ca3(GaAu)4

Alexandria ALEX

Alex-ID: agm005696218 · Space group: Immm (#71)

Basic Information

Formula
Ca3(GaAu)4
Alex-ID
agm005696218
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
234.75
ų
Cell a
4.3836
Å
Cell b
7.2542
Å
Cell c
8.5120
Å
α angle
115.22
°
β angle
104.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(GaAu)4
Ca
3.00 · 27.3%
Ga
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6539
eV/atom
Corrected total energy
-38.4254
eV
Raw total energy
-38.4254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0400
eV
DOS at Fermi level
3.8313
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_73_spg71

Decomposition

Ca3(GaAu)4

Computed at

2023-06-29 19:32:15.967543

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: agm005696218).

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 agm005696218
data_agm005696218
_cell_length_a     4.38363
_cell_length_b     7.25418
_cell_length_c     8.51200
_cell_angle_alpha  115.22128
_cell_angle_beta   104.92160
_cell_angle_gamma  90.00000
_cell_volume       234.74556
_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
  Ca1 Ca 0.12787 0.12787 0.25574 1.00000
  Ca2 Ca 0.87213 0.87213 0.74426 1.00000
  Ca3 Ca 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.32909 0.13493 0.65819 1.00000
  Ga2 Ga 0.67091 0.47674 0.34181 1.00000
  Ga3 Ga 0.67091 0.86507 0.34181 1.00000
  Ga4 Ga 0.32909 0.52326 0.65819 1.00000
  Au1 Au 0.21560 0.71560 0.43121 1.00000
  Au2 Au 0.78440 0.28440 0.56879 1.00000
  Au3 Au 0.50000 0.80036 1.00000 1.00000
  Au4 Au 0.50000 0.19964 0.00000 1.00000
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