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CrSnSe2

Alexandria ALEX

Alex-ID: agm003060366 · Space group: P2_1/c (#14)

Basic Information

Formula
CrSnSe2
Alex-ID
agm003060366
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
316.94
ų
Cell a
14.3425
Å
Cell b
4.8901
Å
Cell c
6.1590
Å
α angle
90.00
°
β angle
132.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrSnSe2
Cr
4.00 · 25.0%
Sn
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4189
eV/atom
Formation energy
-0.0185
eV/atom
Corrected total energy
-82.7256
eV
Raw total energy
-82.7256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
8.5874
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC2_1456_spg14

Decomposition

SnSe Cr2Se3 Sn

Computed at

2015-08-02 13:44:54

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: agm003060366).

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 agm003060366
data_agm003060366
_cell_length_a     14.34250
_cell_length_b     4.89005
_cell_length_c     6.15905
_cell_angle_alpha  90.00000
_cell_angle_beta   132.80228
_cell_angle_gamma  90.00000
_cell_volume       316.93647
_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 0.53437 0.11416 0.36888 1.00000
  Cr2 Cr 0.46563 0.88584 0.63112 1.00000
  Cr3 Cr 0.96563 0.61416 0.13112 1.00000
  Cr4 Cr 0.03437 0.38584 0.86888 1.00000
  Sn1 Sn 0.24653 0.09313 0.06528 1.00000
  Sn2 Sn 0.75347 0.90687 0.93472 1.00000
  Sn3 Sn 0.25347 0.59313 0.43472 1.00000
  Sn4 Sn 0.74653 0.40687 0.56528 1.00000
  Se1 Se 0.94765 0.84805 0.75379 1.00000
  Se2 Se 0.05235 0.15195 0.24621 1.00000
  Se3 Se 0.55235 0.34805 0.74621 1.00000
  Se4 Se 0.44765 0.65195 0.25379 1.00000
  Se5 Se 0.13256 0.63126 0.68658 1.00000
  Se6 Se 0.86744 0.36874 0.31342 1.00000
  Se7 Se 0.36744 0.13126 0.81342 1.00000
  Se8 Se 0.63256 0.86874 0.18658 1.00000
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