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CaSn(AuSe2)2

Alexandria ALEX

Alex-ID: agm002204013 · Space group: I222 (#23)

Basic Information

Formula
CaSn(AuSe2)2
Alex-ID
agm002204013
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
235.63
ų
Cell a
6.8927
Å
Cell b
6.8924
Å
Cell c
6.8912
Å
α angle
115.02
°
β angle
92.84
°
γ angle
121.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSn(AuSe2)2
Ca
1.00 · 12.5%
Au
2.00 · 25.0%
Sn
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-0.6186
eV/atom
Corrected total energy
-31.4706
eV
Raw total energy
-31.4706
eV

Electronic Structure

Indirect band gap
1.3993
eV
Direct band gap
1.6533
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_42_spg23

Decomposition

CaSnSe2 AuSe

Computed at

2018-07-01 11:30:52

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: agm002204013).

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 agm002204013
data_agm002204013
_cell_length_a     6.89273
_cell_length_b     6.89241
_cell_length_c     6.89115
_cell_angle_alpha  115.01683
_cell_angle_beta   92.84107
_cell_angle_gamma  121.85558
_cell_volume       235.63182
_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 0.00014 0.00010 0.00005 1.00000
  Au1 Au 0.49995 0.77967 0.27970 1.00000
  Au2 Au 0.50000 0.22030 0.72029 1.00000
  Sn1 Sn 0.99995 0.49996 0.49998 1.00000
  Se1 Se 0.94856 0.07574 0.44257 1.00000
  Se2 Se 0.63321 0.50605 0.55743 1.00000
  Se3 Se 0.05136 0.49387 0.12706 1.00000
  Se4 Se 0.36684 0.92433 0.87292 1.00000
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