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NbH12Ir4Rh3

Alexandria ALEX

Alex-ID: agm006722331 · Space group: P1 (#1)

Basic Information

Formula
NbH12Ir4Rh3
Alex-ID
agm006722331
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
176.79
ų
Cell a
4.0911
Å
Cell b
6.6817
Å
Cell c
7.6008
Å
α angle
116.83
°
β angle
105.26
°
γ angle
90.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbH12Ir4Rh3
Nb
1.00 · 5.0%
H
12.00 · 60.0%
Ir
4.00 · 20.0%
Rh
3.00 · 15.0%

Energy & Stability

Energy above hull
0.1507
eV/atom
Formation energy
-0.0241
eV/atom
Corrected total energy
-106.9265
eV
Raw total energy
-106.9265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0995
eV
DOS at Fermi level
6.2389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_282_spg1

Decomposition

H8Rh3 NbIr3 Ir H2

Computed at

2024-02-23 13:49:03

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: agm006722331).

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 agm006722331
data_agm006722331
_cell_length_a     4.09115
_cell_length_b     6.68172
_cell_length_c     7.60081
_cell_angle_alpha  116.83364
_cell_angle_beta   105.26215
_cell_angle_gamma  90.68710
_cell_volume       176.78608
_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
  Nb1 Nb 0.90523 0.91335 0.05449 1.00000
  H1 H 0.39661 0.27409 0.59851 1.00000
  H2 H 0.02721 0.35269 0.83362 1.00000
  H3 H 0.96717 0.89904 0.61604 1.00000
  H4 H 0.51931 0.29038 0.93427 1.00000
  H5 H 0.74007 0.15220 0.29210 1.00000
  H6 H 0.76463 0.57990 0.98773 1.00000
  H7 H 0.79313 0.47627 0.28607 1.00000
  H8 H 0.23924 0.66400 0.26972 1.00000
  H9 H 0.90709 0.26639 0.56454 1.00000
  H10 H 0.44055 0.92449 0.57683 1.00000
  H11 H 0.68357 0.78352 0.29942 1.00000
  H12 H 0.31300 0.15353 0.29648 1.00000
  Ir1 Ir 0.27388 0.80137 0.79023 1.00000
  Ir2 Ir 0.73857 0.49453 0.72710 1.00000
  Ir3 Ir 0.43711 0.22326 0.11928 1.00000
  Ir4 Ir 0.59632 0.67580 0.45632 1.00000
  Rh1 Rh 0.36817 0.61376 0.04436 1.00000
  Rh2 Rh 0.78980 0.10169 0.81815 1.00000
  Rh3 Rh 0.09934 0.35972 0.43474 1.00000
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