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InIrSe

Alexandria ALEX

Alex-ID: agm002018960 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
InIrSe
Alex-ID
agm002018960
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
136.10
ų
Cell a
3.8202
Å
Cell b
5.7655
Å
Cell c
6.5424
Å
α angle
99.34
°
β angle
95.88
°
γ angle
104.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InIrSe
In
2.00 · 33.3%
Ir
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2073
eV/atom
Formation energy
-0.1278
eV/atom
Corrected total energy
-31.0091
eV
Raw total energy
-31.0091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1478
eV
DOS at Fermi level
1.3203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6906_spg2

Decomposition

Ir InSe

Computed at

2021-11-13 06:18:09.914490

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: agm002018960).

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 agm002018960
data_agm002018960
_cell_length_a     3.82019
_cell_length_b     5.76549
_cell_length_c     6.54239
_cell_angle_alpha  99.33835
_cell_angle_beta   95.87585
_cell_angle_gamma  104.51480
_cell_volume       136.09804
_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 0.48179 0.08447 0.71727 1.00000
  In2 In 0.51821 0.91553 0.28273 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.00386 0.39565 0.22008 1.00000
  Se2 Se 0.99614 0.60435 0.77992 1.00000
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