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CaSe5

Alexandria ALEX

Alex-ID: agm005473311 · Space group: Cm (#8)

Basic Information

Formula
CaSe5
Alex-ID
agm005473311
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
170.04
ų
Cell a
5.7667
Å
Cell b
5.7667
Å
Cell c
8.5301
Å
α angle
81.72
°
β angle
81.72
°
γ angle
37.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSe5
Ca
1.00 · 16.7%
Se
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1976
eV/atom
Formation energy
-0.4779
eV/atom
Corrected total energy
-22.3225
eV
Raw total energy
-22.3225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1141
eV
DOS at Fermi level
3.9144
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB5_89_spg8

Decomposition

CaSe Se

Computed at

2023-03-19 07:07:53.247943

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: agm005473311).

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 agm005473311
data_agm005473311
_cell_length_a     5.76671
_cell_length_b     5.76671
_cell_length_c     8.53013
_cell_angle_alpha  81.72442
_cell_angle_beta   81.72442
_cell_angle_gamma  37.33491
_cell_volume       170.04017
_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 0.06368 0.06368 0.97911 1.00000
  Se1 Se 0.36519 0.36519 0.26779 1.00000
  Se2 Se 0.63306 0.63306 0.69775 1.00000
  Se3 Se 0.57973 0.57973 0.25180 1.00000
  Se4 Se 0.84476 0.84476 0.64649 1.00000
  Se5 Se 0.34690 0.34690 0.99039 1.00000
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