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Cr3Ir

Alexandria ALEX

Alex-ID: agm005489610 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr3Ir
Alex-ID
agm005489610
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
100.39
ų
Cell a
7.8446
Å
Cell b
7.8446
Å
Cell c
7.8446
Å
α angle
152.84
°
β angle
152.84
°
γ angle
38.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3Ir
Cr
6.00 · 75.0%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1428
eV/atom
Formation energy
0.0230
eV/atom
Corrected total energy
-75.2784
eV
Raw total energy
-75.2784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
9.5766
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

CrIr Cr

Computed at

2023-03-18 18:51:10.077366

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: agm005489610).

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 agm005489610
data_agm005489610
_cell_length_a     7.84459
_cell_length_b     7.84459
_cell_length_c     7.84459
_cell_angle_alpha  152.84417
_cell_angle_beta   152.84417
_cell_angle_gamma  38.78180
_cell_volume       100.38877
_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 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.11914 0.11914 0.00000 1.00000
  Cr3 Cr 0.88086 0.88086 0.00000 1.00000
  Cr4 Cr 0.75000 0.25000 0.50000 1.00000
  Cr5 Cr 0.25000 0.75000 0.50000 1.00000
  Cr6 Cr 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.37393 0.37393 0.00000 1.00000
  Ir2 Ir 0.62607 0.62607 0.00000 1.00000
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