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Ca4AlSe

Alexandria ALEX

Alex-ID: agm005484716 · Space group: F-43m (#216)

Basic Information

Formula
Ca4AlSe
Alex-ID
agm005484716
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
194.65
ų
Cell a
6.5051
Å
Cell b
6.5051
Å
Cell c
6.5051
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4AlSe
Ca
4.00 · 66.7%
Al
1.00 · 16.7%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
0.9721
eV/atom
Formation energy
0.1995
eV/atom
Corrected total energy
-14.0472
eV
Raw total energy
-14.0472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2547
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Ca8Al3 Ca CaSe

Computed at

2023-03-18 04:32:16.140845

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: agm005484716).

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 agm005484716
data_agm005484716
_cell_length_a     6.50510
_cell_length_b     6.50510
_cell_length_c     6.50510
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       194.64672
_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 0.87577 0.37474 0.37474 1.00000
  Ca2 Ca 0.37474 0.37474 0.87577 1.00000
  Ca3 Ca 0.37474 0.87577 0.37474 1.00000
  Ca4 Ca 0.37474 0.37474 0.37474 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.75000 0.75000 0.75000 1.00000
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