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AsIrSe

Alexandria ALEX

Alex-ID: agm005653787 · Space group: P2_1/c (#14)

Basic Information

Formula
AsIrSe
Alex-ID
agm005653787
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
227.44
ų
Cell a
4.8255
Å
Cell b
6.6255
Å
Cell c
7.1139
Å
α angle
90.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsIrSe
As
4.00 · 33.3%
Ir
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1368
eV/atom
Formation energy
-0.3793
eV/atom
Corrected total energy
-72.5560
eV
Raw total energy
-72.5560
eV

Electronic Structure

Indirect band gap
0.1594
eV
Direct band gap
0.2568
eV
DOS at Fermi level
0.3665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7519_spg14

Decomposition

AsIrSe

Computed at

2023-06-16 21:30:46.671841

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: agm005653787).

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 agm005653787
data_agm005653787
_cell_length_a     4.82547
_cell_length_b     6.62546
_cell_length_c     7.11395
_cell_angle_alpha  90.05793
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.43931
_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 0.78454 0.94216 0.59336 1.00000
  As2 As 0.71546 0.94216 0.09336 1.00000
  As3 As 0.21546 0.05784 0.40664 1.00000
  As4 As 0.28454 0.05784 0.90664 1.00000
  Ir1 Ir 0.49878 0.24890 0.64161 1.00000
  Ir2 Ir 0.99878 0.75110 0.85839 1.00000
  Ir3 Ir 0.50122 0.75110 0.35839 1.00000
  Ir4 Ir 0.00122 0.24890 0.14161 1.00000
  Se1 Se 0.28066 0.56557 0.09461 1.00000
  Se2 Se 0.21934 0.56557 0.59461 1.00000
  Se3 Se 0.71934 0.43443 0.90539 1.00000
  Se4 Se 0.78066 0.43443 0.40539 1.00000
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