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InCuSnAuSe4

Alexandria ALEX

Alex-ID: agm011095482 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
InCuSnAuSe4
Alex-ID
agm011095482
Elements
5
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
223.14
ų
Cell a
7.4189
Å
Cell b
7.4189
Å
Cell c
7.4189
Å
α angle
131.68
°
β angle
131.68
°
γ angle
70.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCuSnAuSe4
In
1.00 · 12.5%
Cu
1.00 · 12.5%
Sn
1.00 · 12.5%
Au
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0865
eV/atom
Formation energy
-0.2575
eV/atom
Corrected total energy
-30.2325
eV
Raw total energy
-30.2325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE4_23_spg82

Decomposition

InAuSe2 Cu3SnSe4 SnSe

Computed at

2024-05-11 04:48:50.605987

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: agm011095482).

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 agm011095482
data_agm011095482
_cell_length_a     7.41888
_cell_length_b     7.41888
_cell_length_c     7.41888
_cell_angle_alpha  131.67685
_cell_angle_beta   131.67685
_cell_angle_gamma  70.73989
_cell_volume       223.13617
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Sn1 Sn 0.75000 0.25000 0.50000 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.14764 0.64514 0.04890 1.00000
  Se2 Se 0.59624 0.09874 0.95110 1.00000
  Se3 Se 0.35486 0.40376 0.50249 1.00000
  Se4 Se 0.90126 0.85236 0.49751 1.00000
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