Navigation

HEAS Data Platform · Materials Science Database

Ca4Se3

Alexandria ALEX

Alex-ID: agm007954232 · Space group: I-43d (#220)

Basic Information

Formula
Ca4Se3
Alex-ID
agm007954232
Elements
2
Sites
14
Space group
I-43d (#220)
Crystal system
cubic
Volume
355.24
ų
Cell a
7.7276
Å
Cell b
7.7276
Å
Cell c
7.7276
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Se3
Ca
8.00 · 57.1%
Se
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2802
eV/atom
Formation energy
-1.4570
eV/atom
Corrected total energy
-57.3575
eV
Raw total energy
-57.3575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1997
Total magnetisation
4.1074
μB

Additional Information

Prototype ID

A3B4_296_spg1

Decomposition

CaSe Ca

Computed at

2024-03-03 05:15:55.249492

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: agm007954232).

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 agm007954232
data_agm007954232
_cell_length_a     7.72763
_cell_length_b     7.72763
_cell_length_c     7.72763
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       355.23625
_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 0.50000 0.00000 0.63614 1.00000
  Ca2 Ca 0.13614 0.50000 0.00000 1.00000
  Ca3 Ca 0.36386 0.36386 0.36386 1.00000
  Ca4 Ca 0.00000 0.13614 0.50000 1.00000
  Ca5 Ca 0.86386 0.86386 0.86386 1.00000
  Ca6 Ca 0.00000 0.63614 0.50000 1.00000
  Ca7 Ca 0.50000 0.00000 0.13614 1.00000
  Ca8 Ca 0.63614 0.50000 0.00000 1.00000
  Se1 Se 0.87500 0.25000 0.12500 1.00000
  Se2 Se 0.12500 0.87500 0.25000 1.00000
  Se3 Se 0.37500 0.62500 0.75000 1.00000
  Se4 Se 0.25000 0.12500 0.87500 1.00000
  Se5 Se 0.75000 0.37500 0.62500 1.00000
  Se6 Se 0.62500 0.75000 0.37500 1.00000
Get direct link