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CaSi2Se

Alexandria ALEX

Alex-ID: agm002019841 · Space group: Cm (#8)

Basic Information

Formula
CaSi2Se
Alex-ID
agm002019841
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
357.84
ų
Cell a
12.2188
Å
Cell b
4.6631
Å
Cell c
6.2910
Å
α angle
90.00
°
β angle
93.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSi2Se
Ca
4.00 · 25.0%
Si
8.00 · 50.0%
Se
4.00 · 25.0%

Energy & Stability

Energy above hull
0.3640
eV/atom
Formation energy
-0.6494
eV/atom
Corrected total energy
-75.7445
eV
Raw total energy
-75.7445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0981
eV
DOS at Fermi level
1.9880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6542_spg8

Decomposition

Si CaSe

Computed at

2021-11-13 07:17:54.074998

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: agm002019841).

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 agm002019841
data_agm002019841
_cell_length_a     12.21882
_cell_length_b     4.66306
_cell_length_c     6.29102
_cell_angle_alpha  90.00000
_cell_angle_beta   93.31526
_cell_angle_gamma  90.00000
_cell_volume       357.84439
_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 0.72692 0.00000 0.71470 1.00000
  Ca2 Ca 0.72692 0.50000 0.21470 1.00000
  Ca3 Ca 0.01475 0.00000 0.02501 1.00000
  Ca4 Ca 0.01475 0.50000 0.52501 1.00000
  Si1 Si 0.31826 0.00000 0.81727 1.00000
  Si2 Si 0.31826 0.50000 0.31727 1.00000
  Si3 Si 0.36774 0.00000 0.19998 1.00000
  Si4 Si 0.36774 0.50000 0.69998 1.00000
  Si5 Si 0.48521 0.00000 0.63029 1.00000
  Si6 Si 0.48521 0.50000 0.13029 1.00000
  Si7 Si 0.54311 0.00000 0.02766 1.00000
  Si8 Si 0.54311 0.50000 0.52766 1.00000
  Se1 Se 0.13965 0.00000 0.64721 1.00000
  Se2 Se 0.13965 0.50000 0.14721 1.00000
  Se3 Se 0.86030 0.00000 0.35952 1.00000
  Se4 Se 0.86030 0.50000 0.85952 1.00000
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