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H3IrN

Alexandria ALEX

Alex-ID: agm071241264 · Space group: P2_1/m (#11)

Basic Information

Formula
H3IrN
Alex-ID
agm071241264
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
212.15
ų
Cell a
4.5719
Å
Cell b
6.2152
Å
Cell c
7.4730
Å
α angle
92.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H3IrN
H
12.00 · 60.0%
Ir
4.00 · 20.0%
N
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3524
eV/atom
Formation energy
-0.0808
eV/atom
Corrected total energy
-107.7470
eV
Raw total energy
-107.7470
eV

Electronic Structure

Indirect band gap
0.0681
eV
Direct band gap
0.1686
eV
DOS at Fermi level
3.1031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_10645_spg11

Decomposition

Ir H3N

Computed at

2024-10-21 23:08:41.336840

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: agm071241264).

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 agm071241264
data_agm071241264
_cell_length_a     4.57187
_cell_length_b     6.21515
_cell_length_c     7.47295
_cell_angle_alpha  92.43678
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.15111
_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 0.60006 0.80311 0.19406 1.00000
  H2 H 0.91797 0.69381 0.92102 1.00000
  H3 H 0.10006 0.19689 0.80594 1.00000
  H4 H 0.41797 0.30619 0.07898 1.00000
  H5 H 0.28101 0.69246 0.91963 1.00000
  H6 H 0.77820 0.46024 0.65464 1.00000
  H7 H 0.27820 0.53976 0.34536 1.00000
  H8 H 0.78101 0.30754 0.08037 1.00000
  H9 H 0.42094 0.46017 0.65393 1.00000
  H10 H 0.92094 0.53983 0.34607 1.00000
  H11 H 0.10186 0.87185 0.04946 1.00000
  H12 H 0.60186 0.12815 0.95054 1.00000
  Ir1 Ir 0.09984 0.14873 0.38795 1.00000
  Ir2 Ir 0.59982 0.01388 0.32422 1.00000
  Ir3 Ir 0.59984 0.85127 0.61205 1.00000
  Ir4 Ir 0.09982 0.98612 0.67578 1.00000
  N1 N 0.60016 0.20986 0.07340 1.00000
  N2 N 0.59938 0.55332 0.68939 1.00000
  N3 N 0.10016 0.79014 0.92660 1.00000
  N4 N 0.09938 0.44668 0.31061 1.00000
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