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Ir3C2

Alexandria ALEX

Alex-ID: agm005507602 · Space group: Fdd2 (#43)

Basic Information

Formula
Ir3C2
Alex-ID
agm005507602
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
117.68
ų
Cell a
7.8238
Å
Cell b
6.1927
Å
Cell c
5.5120
Å
α angle
83.68
°
β angle
51.88
°
γ angle
44.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir3C2
Ir
6.00 · 60.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
0.6716
eV/atom
Formation energy
0.6716
eV/atom
Corrected total energy
-83.3455
eV
Raw total energy
-83.3455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0464
eV
DOS at Fermi level
2.3468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_550_spg43

Decomposition

C Ir

Computed at

2023-03-19 17:05:35.162139

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: agm005507602).

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 agm005507602
data_agm005507602
_cell_length_a     7.82383
_cell_length_b     6.19271
_cell_length_c     5.51197
_cell_angle_alpha  83.67661
_cell_angle_beta   51.87845
_cell_angle_gamma  44.44494
_cell_volume       117.67792
_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 0.42549 0.23717 0.55943 1.00000
  Ir2 Ir 0.77791 0.55943 0.23717 1.00000
  Ir3 Ir 0.01283 0.82451 0.47209 1.00000
  Ir4 Ir 0.69057 0.47209 0.82451 1.00000
  Ir5 Ir 0.11087 0.88913 0.88913 1.00000
  Ir6 Ir 0.36087 0.13913 0.13913 1.00000
  C1 C 0.42358 0.41543 0.89884 1.00000
  C2 C 0.26215 0.89884 0.41543 1.00000
  C3 C 0.83457 0.82642 0.98785 1.00000
  C4 C 0.35116 0.98785 0.82642 1.00000
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