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CaSn2Se

Alexandria ALEX

Alex-ID: agm013205071 · Space group: P4mm (#99)

Basic Information

Formula
CaSn2Se
Alex-ID
agm013205071
Elements
3
Sites
4
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
118.05
ų
Cell a
4.1539
Å
Cell b
4.1460
Å
Cell c
6.8547
Å
α angle
89.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSn2Se
Ca
1.00 · 25.0%
Sn
2.00 · 50.0%
Se
1.00 · 25.0%

Energy & Stability

Energy above hull
0.2436
eV/atom
Formation energy
-0.7697
eV/atom
Corrected total energy
-16.5771
eV
Raw total energy
-16.5771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
2.1916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_27_spg99

Decomposition

Sn CaSe

Computed at

2024-06-24 11:43:04.144763

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: agm013205071).

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 agm013205071
data_agm013205071
_cell_length_a     4.15391
_cell_length_b     4.14602
_cell_length_c     6.85465
_cell_angle_alpha  89.87939
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       118.05199
_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 0.21556 0.23704 1.00000
  Sn1 Sn 0.00000 0.21246 0.74968 1.00000
  Sn2 Sn 0.50000 0.71294 0.61597 1.00000
  Se1 Se 0.50000 0.71566 0.21476 1.00000
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