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Ca(GaAu2)4

Alexandria ALEX

Alex-ID: agm003671017 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca(GaAu2)4
Alex-ID
agm003671017
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
242.80
ų
Cell a
5.6798
Å
Cell b
7.1283
Å
Cell c
7.1283
Å
α angle
80.87
°
β angle
66.52
°
γ angle
66.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(GaAu2)4
Ca
1.00 · 7.7%
Ga
4.00 · 30.8%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-0.2752
eV/atom
Corrected total energy
-43.9158
eV
Raw total energy
-43.9158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0575
eV
DOS at Fermi level
4.9329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Ca2(GaAu3)3 GaAu GaAu2

Computed at

2022-04-28 01:15:55.887574

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: agm003671017).

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 agm003671017
data_agm003671017
_cell_length_a     5.67977
_cell_length_b     7.12829
_cell_length_c     7.12829
_cell_angle_alpha  80.86740
_cell_angle_beta   66.52203
_cell_angle_gamma  66.52203
_cell_volume       242.79630
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
  Ga4 Ga 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.00000 0.32874 0.67126 1.00000
  Au2 Au 1.00000 0.67126 0.32874 1.00000
  Au3 Au 0.32874 0.67126 0.67126 1.00000
  Au4 Au 0.67126 0.32874 0.32874 1.00000
  Au5 Au 0.50000 0.77977 0.22023 1.00000
  Au6 Au 0.50000 0.22023 0.77977 1.00000
  Au7 Au 0.27977 0.22023 0.22023 1.00000
  Au8 Au 0.72023 0.77977 0.77977 1.00000
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