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CaCoAu2

Alexandria ALEX

Alex-ID: agm004057771 · Space group: R3m (#160)

Basic Information

Formula
CaCoAu2
Alex-ID
agm004057771
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
84.29
ų
Cell a
4.4497
Å
Cell b
4.4497
Å
Cell c
5.5430
Å
α angle
66.48
°
β angle
66.48
°
γ angle
59.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCoAu2
Co
1.00 · 25.0%
Ca
1.00 · 25.0%
Au
2.00 · 50.0%

Energy & Stability

Energy above hull
0.3584
eV/atom
Formation energy
-0.1741
eV/atom
Corrected total energy
-16.3770
eV
Raw total energy
-16.3770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
5.0576
Total magnetisation
1.4826
μB

Additional Information

Prototype ID

ABC2_9_spg160

Decomposition

CaAu2 Co

Computed at

2022-12-05 22:24:03

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: agm004057771).

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 agm004057771
data_agm004057771
_cell_length_a     4.44968
_cell_length_b     4.44968
_cell_length_c     5.54305
_cell_angle_alpha  66.48426
_cell_angle_beta   66.48426
_cell_angle_gamma  59.91288
_cell_volume       84.29371
_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
  Co1 Co 0.68594 0.68594 0.94245 1.00000
  Ca1 Ca 0.49378 0.49378 0.51761 1.00000
  Au1 Au 0.03179 0.03179 0.90455 1.00000
  Au2 Au 0.28849 0.28849 0.13540 1.00000
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