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SbIrSe

Alexandria ALEX

Alex-ID: agm005653792 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
SbIrSe
Alex-ID
agm005653792
Elements
3
Sites
6
Space group
Pc (#7)
Crystal system
monoclinic
Volume
151.45
ų
Cell a
4.6950
Å
Cell b
4.0249
Å
Cell c
9.9538
Å
α angle
126.37
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbIrSe
Sb
2.00 · 33.3%
Ir
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5218
eV/atom
Formation energy
0.0660
eV/atom
Corrected total energy
-32.5521
eV
Raw total energy
-32.5521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
2.2521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_11115_spg7

Decomposition

SbIrSe

Computed at

2023-06-18 10:54:23.422918

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: agm005653792).

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 agm005653792
data_agm005653792
_cell_length_a     4.69500
_cell_length_b     4.02487
_cell_length_c     9.95379
_cell_angle_alpha  126.37031
_cell_angle_beta   89.99526
_cell_angle_gamma  90.00504
_cell_volume       151.45400
_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
  Sb1 Sb 0.81626 0.69687 0.73885 1.00000
  Sb2 Sb 0.97535 0.19690 0.23885 1.00000
  Ir1 Ir 0.82658 0.50110 0.94148 1.00000
  Ir2 Ir 0.96503 0.00113 0.44147 1.00000
  Se1 Se 0.33755 0.56512 0.03179 1.00000
  Se2 Se 0.45404 0.06513 0.53178 1.00000
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