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Cr12Ir4C

Alexandria ALEX

Alex-ID: agm099562425 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Cr12Ir4C
Alex-ID
agm099562425
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
205.85
ų
Cell a
7.3736
Å
Cell b
7.3736
Å
Cell c
3.7862
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr12Ir4C
Cr
12.00 · 70.6%
Ir
4.00 · 23.5%
C
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1174
eV/atom
Formation energy
-0.0230
eV/atom
Corrected total energy
-160.5391
eV
Raw total energy
-160.5391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
19.2882
Total magnetisation
0.0547
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Cr21(IrC3)2 CrIr Cr

Computed at

2025-04-13 08:23:07

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: agm099562425).

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 agm099562425
data_agm099562425
_cell_length_a     7.37358
_cell_length_b     7.37358
_cell_length_c     3.78617
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.85247
_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 0.00000 0.72895 0.50000 1.00000
  Cr2 Cr 0.50000 0.74096 0.50000 1.00000
  Cr3 Cr 0.00000 0.27105 0.50000 1.00000
  Cr4 Cr 0.50000 0.25904 0.50000 1.00000
  Cr5 Cr 0.72895 0.00000 0.50000 1.00000
  Cr6 Cr 0.27105 0.00000 0.50000 1.00000
  Cr7 Cr 0.74096 0.50000 0.50000 1.00000
  Cr8 Cr 0.25904 0.50000 0.50000 1.00000
  Cr9 Cr 0.00000 0.00000 0.00000 1.00000
  Cr10 Cr 0.50000 0.00000 0.00000 1.00000
  Cr11 Cr 0.00000 0.50000 0.00000 1.00000
  Cr12 Cr 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.74739 0.74739 0.00000 1.00000
  Ir2 Ir 0.25261 0.74739 0.00000 1.00000
  Ir3 Ir 0.74739 0.25261 0.00000 1.00000
  Ir4 Ir 0.25261 0.25261 0.00000 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
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