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H7Ir2C

Alexandria ALEX

Alex-ID: agm006201271 · Space group: P1 (#1)

Basic Information

Formula
H7Ir2C
Alex-ID
agm006201271
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
128.90
ų
Cell a
9.8001
Å
Cell b
9.5232
Å
Cell c
8.9624
Å
α angle
154.78
°
β angle
27.13
°
γ angle
157.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7Ir2C
H
7.00 · 70.0%
C
1.00 · 10.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2370
eV/atom
Formation energy
0.0491
eV/atom
Corrected total energy
-49.1329
eV
Raw total energy
-49.1329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1591_spg1

Decomposition

H2 Ir H4C

Computed at

2023-11-02 03:51:50

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: agm006201271).

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 agm006201271
data_agm006201271
_cell_length_a     9.80009
_cell_length_b     9.52323
_cell_length_c     8.96243
_cell_angle_alpha  154.78376
_cell_angle_beta   27.12611
_cell_angle_gamma  157.43738
_cell_volume       128.89567
_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 0.06376 0.15446 0.71051 1.00000
  H2 H 0.89961 0.39524 0.20388 1.00000
  H3 H 0.34593 0.70836 0.97770 1.00000
  H4 H 0.08821 0.35272 0.38788 1.00000
  H5 H 0.64954 0.73756 0.40379 1.00000
  H6 H 0.92030 0.42169 0.00922 1.00000
  H7 H 0.29025 0.06587 0.68781 1.00000
  C1 C 0.05719 0.42003 0.97564 1.00000
  Ir1 Ir 0.28004 0.02945 0.83740 1.00000
  Ir2 Ir 0.63757 0.77201 0.27433 1.00000
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