Navigation

HEAS Data Platform · Materials Science Database

CaCrSe2

Alexandria ALEX

Alex-ID: agm002811403 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
CaCrSe2
Alex-ID
agm002811403
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
236.31
ų
Cell a
6.1242
Å
Cell b
6.1242
Å
Cell c
7.6453
Å
α angle
66.39
°
β angle
66.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCrSe2
Cr
2.00 · 25.0%
Ca
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3171
eV/atom
Formation energy
-0.9154
eV/atom
Corrected total energy
-44.5361
eV
Raw total energy
-44.5361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6177
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Cr3Se4 Cr CaSe

Computed at

2015-03-23 23:03:50

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: agm002811403).

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 agm002811403
data_agm002811403
_cell_length_a     6.12421
_cell_length_b     6.12421
_cell_length_c     7.64532
_cell_angle_alpha  66.38932
_cell_angle_beta   66.38932
_cell_angle_gamma  90.00000
_cell_volume       236.31095
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.67395 0.12500 0.25000 1.00000
  Se2 Se 0.07605 0.62500 0.25000 1.00000
  Se3 Se 0.37500 0.32605 0.75000 1.00000
  Se4 Se 0.87500 0.92395 0.75000 1.00000
Get direct link