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CuSnIrSe4

Alexandria ALEX

Alex-ID: agm064581827 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CuSnIrSe4
Alex-ID
agm064581827
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
315.90
ų
Cell a
7.6365
Å
Cell b
7.6365
Å
Cell c
7.6365
Å
α angle
120.03
°
β angle
119.55
°
γ angle
90.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSnIrSe4
Cu
2.00 · 14.3%
Sn
2.00 · 14.3%
Ir
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.3304
eV/atom
Corrected total energy
-66.5979
eV
Raw total energy
-66.5979
eV

Electronic Structure

Indirect band gap
0.2960
eV
Direct band gap
0.2960
eV
DOS at Fermi level
0.1490
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

SnIr2Se5 Cu3SnSe4 SnSe

Computed at

2025-02-04 12:18:23

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: agm064581827).

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 agm064581827
data_agm064581827
_cell_length_a     7.63652
_cell_length_b     7.63652
_cell_length_c     7.63652
_cell_angle_alpha  120.02648
_cell_angle_beta   119.54832
_cell_angle_gamma  90.36912
_cell_volume       315.89703
_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
  Cu1 Cu 0.62642 0.87642 0.75000 1.00000
  Cu2 Cu 0.37358 0.12358 0.25000 1.00000
  Sn1 Sn 0.00000 0.50000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.73133 0.73382 0.99751 1.00000
  Se2 Se 0.76370 0.26618 0.49751 1.00000
  Se3 Se 0.23630 0.73382 0.50249 1.00000
  Se4 Se 0.26867 0.26618 0.00249 1.00000
  Se5 Se 0.74940 0.71810 0.46870 1.00000
  Se6 Se 0.74940 0.28070 0.03130 1.00000
  Se7 Se 0.25060 0.71930 0.96870 1.00000
  Se8 Se 0.25060 0.28190 0.53130 1.00000
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