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Ca3CrAu

Alexandria ALEX

Alex-ID: agm002437643 · Space group: Pm-3m (#221)

Basic Information

Formula
Ca3CrAu
Alex-ID
agm002437643
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
144.17
ų
Cell a
5.2435
Å
Cell b
5.2435
Å
Cell c
5.2435
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3CrAu
Cr
1.00 · 20.0%
Ca
3.00 · 60.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
1.1014
eV/atom
Formation energy
0.7118
eV/atom
Corrected total energy
-15.3481
eV
Raw total energy
-15.3481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7272
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

Ca3Au Cr

Computed at

2015-11-22 20:52:23

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: agm002437643).

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 agm002437643
data_agm002437643
_cell_length_a     5.24350
_cell_length_b     5.24350
_cell_length_c     5.24350
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       144.16607
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.00000 0.50000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Ca3 Ca 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
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