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CaAl2Co

Alexandria ALEX

Alex-ID: agm002133293 · Space group: Cmcm (#63)

Basic Information

Formula
CaAl2Co
Alex-ID
agm002133293
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
150.79
ų
Cell a
4.0587
Å
Cell b
5.6591
Å
Cell c
7.0351
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAl2Co
Ca
2.00 · 25.0%
Co
2.00 · 25.0%
Al
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
-0.3515
eV/atom
Corrected total energy
-36.0457
eV
Raw total energy
-36.0457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
4.3533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

Ca8Al3 AlCo CaAl2

Computed at

2023-03-24 02:32:52.639921

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: agm002133293).

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 agm002133293
data_agm002133293
_cell_length_a     4.05866
_cell_length_b     5.65907
_cell_length_c     7.03512
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.05989
_cell_volume       150.79128
_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 0.05166 0.10348 0.75000 1.00000
  Ca2 Ca 0.94834 0.89651 0.25000 1.00000
  Co1 Co 0.78194 0.56370 0.75000 1.00000
  Co2 Co 0.21806 0.43631 0.25000 1.00000
  Al1 Al 0.32593 0.65176 0.93994 1.00000
  Al2 Al 0.67407 0.34824 0.06004 1.00000
  Al3 Al 0.67407 0.34824 0.43996 1.00000
  Al4 Al 0.32593 0.65176 0.56006 1.00000
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