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Ca3(AlCo)4

Alexandria ALEX

Alex-ID: agm002196142 · Space group: I-43m (#217)

Basic Information

Formula
Ca3(AlCo)4
Alex-ID
agm002196142
Elements
3
Sites
11
Space group
I-43m (#217)
Crystal system
cubic
Volume
201.87
ų
Cell a
6.4007
Å
Cell b
6.4007
Å
Cell c
6.4007
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(AlCo)4
Ca
3.00 · 27.3%
Co
4.00 · 36.4%
Al
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1769
eV/atom
Formation energy
-0.2549
eV/atom
Corrected total energy
-52.2879
eV
Raw total energy
-52.2879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8252
Total magnetisation
0.5341
μB

Additional Information

Prototype ID

A3B4C4_2_spg217

Decomposition

AlCo Ca

Computed at

2018-07-14 07:16:53

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: agm002196142).

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 agm002196142
data_agm002196142
_cell_length_a     6.40072
_cell_length_b     6.40072
_cell_length_c     6.40072
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       201.86659
_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 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.23355 1.00000
  Co2 Co 0.76645 0.76645 0.76645 1.00000
  Co3 Co 0.00000 0.23355 0.00000 1.00000
  Co4 Co 0.23355 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.60319 1.00000 1.00000
  Al2 Al 0.39681 0.39681 0.39681 1.00000
  Al3 Al 0.60319 0.00000 0.00000 1.00000
  Al4 Al 0.00000 1.00000 0.60319 1.00000
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