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AsIrSe4

Alexandria ALEX

Alex-ID: agm005756987 · Space group: C2 (#5)

Basic Information

Formula
AsIrSe4
Alex-ID
agm005756987
Elements
3
Sites
6
Space group
C2 (#5)
Crystal system
monoclinic
Volume
139.25
ų
Cell a
5.0507
Å
Cell b
5.0507
Å
Cell c
6.5103
Å
α angle
116.59
°
β angle
105.62
°
γ angle
94.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsIrSe4
As
1.00 · 16.7%
Ir
1.00 · 16.7%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2967
eV/atom
Formation energy
0.0387
eV/atom
Corrected total energy
-27.2410
eV
Raw total energy
-27.2410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1065
eV
DOS at Fermi level
2.6825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_15_spg119

Decomposition

Se AsIrSe

Computed at

2023-07-27 04:02:01.752342

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: agm005756987).

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 agm005756987
data_agm005756987
_cell_length_a     5.05073
_cell_length_b     5.05072
_cell_length_c     6.51031
_cell_angle_alpha  116.59137
_cell_angle_beta   105.61694
_cell_angle_gamma  94.35941
_cell_volume       139.25367
_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
  As1 As 0.79588 0.29588 0.50000 1.00000
  Ir1 Ir 0.45765 0.45765 0.00000 1.00000
  Se1 Se 0.59622 0.00463 0.02472 1.00000
  Se2 Se 0.63532 0.73315 0.44812 1.00000
  Se3 Se 0.97991 0.57149 0.97528 1.00000
  Se4 Se 0.28503 0.18720 0.55188 1.00000
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