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IrC2

Alexandria ALEX

Alex-ID: agm005473483 · Space group: C2/m (#12)

Basic Information

Formula
IrC2
Alex-ID
agm005473483
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
69.60
ų
Cell a
3.6487
Å
Cell b
3.6487
Å
Cell c
7.5993
Å
α angle
79.09
°
β angle
79.09
°
γ angle
44.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrC2
Ir
2.00 · 33.3%
C
4.00 · 66.7%

Energy & Stability

Energy above hull
1.2986
eV/atom
Formation energy
1.2986
eV/atom
Corrected total energy
-46.8258
eV
Raw total energy
-46.8258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1053
eV
DOS at Fermi level
1.3604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3175_spg12

Decomposition

C Ir

Computed at

2023-03-19 07:21:42.037816

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: agm005473483).

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 agm005473483
data_agm005473483
_cell_length_a     3.64871
_cell_length_b     3.64871
_cell_length_c     7.59928
_cell_angle_alpha  79.08787
_cell_angle_beta   79.08787
_cell_angle_gamma  44.65293
_cell_volume       69.59834
_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 0.15801 0.15801 0.70990 1.00000
  Ir2 Ir 0.84199 0.84199 0.29010 1.00000
  C1 C 0.84777 0.84777 0.79049 1.00000
  C2 C 0.15223 0.15223 0.20951 1.00000
  C3 C 0.59830 0.59830 0.51681 1.00000
  C4 C 0.40170 0.40170 0.48319 1.00000
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