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CaAu3

Alexandria ALEX

Alex-ID: agm005542291 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
CaAu3
Alex-ID
agm005542291
Elements
2
Sites
24
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
516.35
ų
Cell a
5.6453
Å
Cell b
5.6453
Å
Cell c
18.7082
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAu3
Ca
6.00 · 25.0%
Au
18.00 · 75.0%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-0.5288
eV/atom
Corrected total energy
-83.6966
eV
Raw total energy
-83.6966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.1102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_37_spg194

Decomposition

CaAu2 Ca2Au7

Computed at

2023-05-28 16:03:22.676911

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: agm005542291).

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 agm005542291
data_agm005542291
_cell_length_a     5.64535
_cell_length_b     5.64535
_cell_length_c     18.70823
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       516.35059
_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 0.66667 0.33333 0.53733 1.00000
  Ca2 Ca 0.33333 0.66667 0.03733 1.00000
  Ca3 Ca 0.33333 0.66667 0.46267 1.00000
  Ca4 Ca 0.66667 0.33333 0.96267 1.00000
  Ca5 Ca 0.66667 0.33333 0.75000 1.00000
  Ca6 Ca 0.33333 0.66667 0.25000 1.00000
  Au1 Au 0.33756 0.16878 0.12209 1.00000
  Au2 Au 0.83122 0.16878 0.12209 1.00000
  Au3 Au 0.83122 0.66244 0.12209 1.00000
  Au4 Au 0.66244 0.83122 0.62209 1.00000
  Au5 Au 0.16878 0.83122 0.62209 1.00000
  Au6 Au 0.16878 0.33756 0.62209 1.00000
  Au7 Au 0.16878 0.83122 0.87791 1.00000
  Au8 Au 0.66244 0.83122 0.87791 1.00000
  Au9 Au 0.16878 0.33756 0.87791 1.00000
  Au10 Au 0.83122 0.16878 0.37791 1.00000
  Au11 Au 0.33756 0.16878 0.37791 1.00000
  Au12 Au 0.83122 0.66244 0.37791 1.00000
  Au13 Au 0.66667 0.33333 0.25000 1.00000
  Au14 Au 0.33333 0.66667 0.75000 1.00000
  Au15 Au 0.00000 0.00000 0.25000 1.00000
  Au16 Au 0.00000 0.00000 0.75000 1.00000
  Au17 Au 0.00000 0.00000 0.00000 1.00000
  Au18 Au 0.00000 0.00000 0.50000 1.00000
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