Navigation

HEAS Data Platform · Materials Science Database

Ca(SnSe2)2

Alexandria ALEX

Alex-ID: agm003453061 · Space group: Cmcm (#63)

Basic Information

Formula
Ca(SnSe2)2
Alex-ID
agm003453061
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
373.53
ų
Cell a
4.1287
Å
Cell b
7.0147
Å
Cell c
13.4951
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(SnSe2)2
Ca
2.00 · 14.3%
Sn
4.00 · 28.6%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
-0.7763
eV/atom
Corrected total energy
-58.8084
eV
Raw total energy
-58.8084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0949
eV
DOS at Fermi level
5.2341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_731_spg63

Decomposition

SnSe2 CaSnSe2

Computed at

2022-02-16 05:42:33.046576

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: agm003453061).

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 agm003453061
data_agm003453061
_cell_length_a     4.12868
_cell_length_b     7.01472
_cell_length_c     13.49506
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.11477
_cell_volume       373.52965
_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 0.59623 0.19245 0.75000 1.00000
  Ca2 Ca 0.40377 0.80755 0.25000 1.00000
  Sn1 Sn 0.13710 0.27420 0.43635 1.00000
  Sn2 Sn 0.86290 0.72580 0.93635 1.00000
  Sn3 Sn 0.13710 0.27420 0.06365 1.00000
  Sn4 Sn 0.86290 0.72580 0.56365 1.00000
  Se1 Se 0.77771 0.55541 0.12664 1.00000
  Se2 Se 0.77771 0.55541 0.37336 1.00000
  Se3 Se 0.22229 0.44459 0.87336 1.00000
  Se4 Se 0.22229 0.44459 0.62664 1.00000
  Se5 Se 0.94216 0.88432 0.75000 1.00000
  Se6 Se 0.05784 0.11568 0.25000 1.00000
  Se7 Se 0.50000 0.00000 0.00000 1.00000
  Se8 Se 0.50000 0.00000 0.50000 1.00000
Get direct link