Navigation

HEAS Data Platform · Materials Science Database

Cr(H3Ir2)2

Alexandria ALEX

Alex-ID: agm007337108 · Space group: P1 (#1)

Basic Information

Formula
Cr(H3Ir2)2
Alex-ID
agm007337108
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
97.59
ų
Cell a
5.4191
Å
Cell b
4.1577
Å
Cell c
4.8399
Å
α angle
63.85
°
β angle
91.17
°
γ angle
86.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(H3Ir2)2
Cr
1.00 · 9.1%
H
6.00 · 54.5%
Ir
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2096
eV/atom
Formation energy
0.1265
eV/atom
Corrected total energy
-63.1138
eV
Raw total energy
-63.1138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
5.5580
Total magnetisation
2.8304
μB

Additional Information

Prototype ID

AB4C6_231_spg1

Decomposition

CrIr3 Ir H2

Computed at

2024-06-24 11:59:49.703913

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: agm007337108).

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 agm007337108
data_agm007337108
_cell_length_a     5.41913
_cell_length_b     4.15770
_cell_length_c     4.83987
_cell_angle_alpha  63.85433
_cell_angle_beta   91.16998
_cell_angle_gamma  86.64009
_cell_volume       97.59105
_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
  Cr1 Cr 0.73910 0.11665 0.96577 1.00000
  H1 H 0.13260 0.52389 0.81240 1.00000
  H2 H 0.69439 0.58431 0.98795 1.00000
  H3 H 0.98992 0.20802 0.27260 1.00000
  H4 H 0.82089 0.59216 0.52875 1.00000
  H5 H 0.06320 0.77031 0.12899 1.00000
  H6 H 0.68651 0.01265 0.57695 1.00000
  Ir1 Ir 0.10604 0.38644 0.50740 1.00000
  Ir2 Ir 0.57969 0.45992 0.35794 1.00000
  Ir3 Ir 0.26469 0.07783 0.12731 1.00000
  Ir4 Ir 0.42296 0.76788 0.73403 1.00000
Get direct link