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Ca5Se

Alexandria ALEX

Alex-ID: agm005470063 · Space group: Cm (#8)

Basic Information

Formula
Ca5Se
Alex-ID
agm005470063
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
226.18
ų
Cell a
6.7603
Å
Cell b
6.7603
Å
Cell c
9.3798
Å
α angle
75.24
°
β angle
75.24
°
γ angle
33.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Se
Ca
5.00 · 83.3%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1363
eV/atom
Formation energy
-0.5393
eV/atom
Corrected total energy
-16.7366
eV
Raw total energy
-16.7366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0530
eV
DOS at Fermi level
4.5306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_274_spg8

Decomposition

CaSe Ca

Computed at

2023-03-19 06:47:13.936416

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: agm005470063).

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 agm005470063
data_agm005470063
_cell_length_a     6.76032
_cell_length_b     6.76032
_cell_length_c     9.37984
_cell_angle_alpha  75.23857
_cell_angle_beta   75.23857
_cell_angle_gamma  33.18369
_cell_volume       226.18114
_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 0.92900 0.92900 0.98175 1.00000
  Ca2 Ca 0.31549 0.31549 0.37115 1.00000
  Ca3 Ca 0.70316 0.70316 0.76018 1.00000
  Ca4 Ca 0.61560 0.61560 0.18424 1.00000
  Ca5 Ca 0.01458 0.01458 0.55387 1.00000
  Se1 Se 0.25550 0.25550 0.98214 1.00000
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