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HIrSe3

Alexandria ALEX

Alex-ID: agm002085166 · Space group: P1 (#1)

Basic Information

Formula
HIrSe3
Alex-ID
agm002085166
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
188.92
ų
Cell a
4.9551
Å
Cell b
6.4594
Å
Cell c
6.5454
Å
α angle
76.73
°
β angle
69.30
°
γ angle
78.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HIrSe3
H
2.00 · 20.0%
Ir
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
-0.1065
eV/atom
Corrected total energy
-46.2102
eV
Raw total energy
-46.2102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1095
eV
DOS at Fermi level
3.7852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4251_spg1

Decomposition

H3IrSe3 Ir3Se8 H2Se

Computed at

2021-11-09 13:28:12.773808

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: agm002085166).

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 agm002085166
data_agm002085166
_cell_length_a     4.95514
_cell_length_b     6.45940
_cell_length_c     6.54541
_cell_angle_alpha  76.73438
_cell_angle_beta   69.29511
_cell_angle_gamma  78.08422
_cell_volume       188.92438
_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
  H1 H 0.26402 0.65047 0.33401 1.00000
  H2 H 0.76698 0.92177 0.52649 1.00000
  Ir1 Ir 0.91191 0.87112 0.74343 1.00000
  Ir2 Ir 0.62344 0.00960 0.31034 1.00000
  Se1 Se 0.83709 0.34591 0.20656 1.00000
  Se2 Se 0.38138 0.68305 0.50721 1.00000
  Se3 Se 0.46559 0.06961 0.97392 1.00000
  Se4 Se 0.15645 0.19082 0.54270 1.00000
  Se5 Se 0.07206 0.81959 0.06996 1.00000
  Se6 Se 0.72855 0.51935 0.87236 1.00000
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