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CaAu3

Alexandria ALEX

Alex-ID: agm005495167 · Space group: Cmcm (#63)

Basic Information

Formula
CaAu3
Alex-ID
agm005495167
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
167.62
ų
Cell a
5.7212
Å
Cell b
5.7212
Å
Cell c
5.1594
Å
α angle
90.00
°
β angle
90.00
°
γ angle
96.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAu3
Ca
2.00 · 25.0%
Au
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-0.4870
eV/atom
Corrected total energy
-27.5644
eV
Raw total energy
-27.5644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0481
eV
DOS at Fermi level
2.0519
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1817_spg63

Decomposition

CaAu2 Ca2Au7

Computed at

2023-03-20 09:28:48.623883

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: agm005495167).

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 agm005495167
data_agm005495167
_cell_length_a     5.72118
_cell_length_b     5.72118
_cell_length_c     5.15939
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  96.98456
_cell_volume       167.62309
_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 0.29070 0.70930 0.25000 1.00000
  Ca2 Ca 0.70930 0.29070 0.75000 1.00000
  Au1 Au 0.09727 0.90273 0.75000 1.00000
  Au2 Au 0.90273 0.09727 0.25000 1.00000
  Au3 Au 0.21719 0.40472 0.75000 1.00000
  Au4 Au 0.78281 0.59528 0.25000 1.00000
  Au5 Au 0.59528 0.78281 0.75000 1.00000
  Au6 Au 0.40472 0.21719 0.25000 1.00000
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