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Ir8C

Alexandria ALEX

Alex-ID: agm005502989 · Space group: I4/mmm (#139)

Basic Information

Formula
Ir8C
Alex-ID
agm005502989
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
127.84
ų
Cell a
6.0506
Å
Cell b
6.0506
Å
Cell c
6.0506
Å
α angle
95.95
°
β angle
95.95
°
γ angle
142.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir8C
Ir
8.00 · 88.9%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.7078
eV/atom
Formation energy
0.7078
eV/atom
Corrected total energy
-73.7416
eV
Raw total energy
-73.7416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
9.5334
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

C Ir

Computed at

2023-03-19 12:20:05.548826

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: agm005502989).

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 agm005502989
data_agm005502989
_cell_length_a     6.05057
_cell_length_b     6.05057
_cell_length_c     6.05057
_cell_angle_alpha  95.94924
_cell_angle_beta   95.94924
_cell_angle_gamma  142.43904
_cell_volume       127.84270
_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
  Ir1 Ir 0.67080 0.32920 0.00000 1.00000
  Ir2 Ir 0.32920 0.67080 0.00000 1.00000
  Ir3 Ir 0.00000 0.67343 0.67343 1.00000
  Ir4 Ir 0.32920 0.32920 0.65841 1.00000
  Ir5 Ir 0.67343 0.00000 0.67343 1.00000
  Ir6 Ir 0.67080 0.67080 0.34159 1.00000
  Ir7 Ir 0.00000 0.32657 0.32657 1.00000
  Ir8 Ir 0.32657 0.00000 0.32657 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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