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CaSn4Se5

Alexandria ALEX

Alex-ID: agm006089424 · Space group: Immm (#71)

Basic Information

Formula
CaSn4Se5
Alex-ID
agm006089424
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
276.86
ų
Cell a
4.2775
Å
Cell b
6.0344
Å
Cell c
11.3455
Å
α angle
105.42
°
β angle
100.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSn4Se5
Ca
1.00 · 10.0%
Sn
4.00 · 40.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-0.7386
eV/atom
Corrected total energy
-42.8525
eV
Raw total energy
-42.8525
eV

Electronic Structure

Indirect band gap
0.5922
eV
Direct band gap
0.5922
eV
DOS at Fermi level
-0.0575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

CaSnSe2 SnSe

Computed at

2023-10-10 18:56:33

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: agm006089424).

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 agm006089424
data_agm006089424
_cell_length_a     4.27753
_cell_length_b     6.03439
_cell_length_c     11.34551
_cell_angle_alpha  105.42267
_cell_angle_beta   100.86596
_cell_angle_gamma  90.00000
_cell_volume       276.85756
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.40084 0.40084 0.80168 1.00000
  Sn2 Sn 0.79946 0.79946 0.59891 1.00000
  Sn3 Sn 0.20054 0.20054 0.40109 1.00000
  Sn4 Sn 0.59916 0.59916 0.19832 1.00000
  Se1 Se 0.59739 0.09739 0.19477 1.00000
  Se2 Se 0.79978 0.29978 0.59957 1.00000
  Se3 Se 0.20022 0.70022 0.40043 1.00000
  Se4 Se 0.00000 0.50000 0.00000 1.00000
  Se5 Se 0.40261 0.90261 0.80523 1.00000
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