Navigation

HEAS Data Platform · Materials Science Database

Ca5SnSe6

Alexandria ALEX

Alex-ID: agm034264411 · Space group: C2/m (#12)

Basic Information

Formula
Ca5SnSe6
Alex-ID
agm034264411
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.66
ų
Cell a
9.4733
Å
Cell b
9.4733
Å
Cell c
8.4854
Å
α angle
77.09
°
β angle
77.09
°
γ angle
25.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5SnSe6
Ca
5.00 · 41.7%
Sn
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-1.7453
eV/atom
Corrected total energy
-55.8998
eV
Raw total energy
-55.8998
eV

Electronic Structure

Indirect band gap
1.8474
eV
Direct band gap
2.2087
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_264_spg12

Decomposition

CaSnSe2 CaSe

Computed at

2024-08-25 00:04:33.602069

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: agm034264411).

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 agm034264411
data_agm034264411
_cell_length_a     9.47333
_cell_length_b     9.47333
_cell_length_c     8.48540
_cell_angle_alpha  77.08510
_cell_angle_beta   77.08510
_cell_angle_gamma  25.80436
_cell_volume       322.65502
_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 0.16711 0.16711 0.66618 1.00000
  Ca2 Ca 0.83289 0.83289 0.33382 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Ca4 Ca 0.16557 0.16557 0.16731 1.00000
  Ca5 Ca 0.83443 0.83443 0.83269 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.66844 0.66844 0.91560 1.00000
  Se2 Se 0.33339 0.33339 0.58329 1.00000
  Se3 Se 0.33156 0.33156 0.08440 1.00000
  Se4 Se 0.99962 0.99962 0.25595 1.00000
  Se5 Se 0.00038 0.00038 0.74405 1.00000
  Se6 Se 0.66661 0.66661 0.41671 1.00000
Get direct link