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CaSe7

Alexandria ALEX

Alex-ID: agm005498371 · Space group: Fm-3m (#225)

Basic Information

Formula
CaSe7
Alex-ID
agm005498371
Elements
2
Sites
8
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
171.41
ų
Cell a
6.2351
Å
Cell b
6.2351
Å
Cell c
6.2351
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSe7
Ca
1.00 · 12.5%
Se
7.00 · 87.5%

Energy & Stability

Energy above hull
0.5966
eV/atom
Formation energy
0.0899
eV/atom
Corrected total energy
-25.7167
eV
Raw total energy
-25.7167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_0_spg225

Decomposition

CaSe Se

Computed at

2023-03-18 09:44:36.554957

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: agm005498371).

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 agm005498371
data_agm005498371
_cell_length_a     6.23514
_cell_length_b     6.23514
_cell_length_c     6.23514
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       171.40539
_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 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.50000 0.00000 0.00000 1.00000
  Se4 Se 0.00000 0.00000 0.50000 1.00000
  Se5 Se 0.00000 0.50000 0.00000 1.00000
  Se6 Se 0.00000 0.50000 0.50000 1.00000
  Se7 Se 0.50000 0.50000 0.50000 1.00000
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