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IrC4

Alexandria ALEX

Alex-ID: agm005505317 · Space group: Ccce (#68)

Basic Information

Formula
IrC4
Alex-ID
agm005505317
Elements
2
Sites
10
Space group
Ccce (#68)
Crystal system
orthorhombic
Volume
94.41
ų
Cell a
4.9565
Å
Cell b
4.9565
Å
Cell c
4.8958
Å
α angle
90.00
°
β angle
90.00
°
γ angle
128.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrC4
Ir
2.00 · 20.0%
C
8.00 · 80.0%

Energy & Stability

Energy above hull
0.5803
eV/atom
Formation energy
0.5803
eV/atom
Corrected total energy
-85.7101
eV
Raw total energy
-85.7101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_298_spg68

Decomposition

C Ir

Computed at

2023-03-19 17:18:39.088635

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: agm005505317).

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 agm005505317
data_agm005505317
_cell_length_a     4.95652
_cell_length_b     4.95652
_cell_length_c     4.89579
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  128.28551
_cell_volume       94.40791
_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 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  C1 C 0.18253 0.64891 0.62385 1.00000
  C2 C 0.85109 0.31747 0.12385 1.00000
  C3 C 0.14891 0.68253 0.12385 1.00000
  C4 C 0.81747 0.35109 0.62385 1.00000
  C5 C 0.31747 0.85109 0.87615 1.00000
  C6 C 0.64891 0.18253 0.37615 1.00000
  C7 C 0.35109 0.81747 0.37615 1.00000
  C8 C 0.68253 0.14891 0.87615 1.00000
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