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Cr3Ir4

Alexandria ALEX

Alex-ID: agm005485808 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr3Ir4
Alex-ID
agm005485808
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
94.14
ų
Cell a
13.1178
Å
Cell b
13.1178
Å
Cell c
13.1178
Å
α angle
168.22
°
β angle
168.22
°
γ angle
16.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3Ir4
Cr
3.00 · 42.9%
Ir
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1471
eV/atom
Formation energy
-0.0894
eV/atom
Corrected total energy
-64.9398
eV
Raw total energy
-64.9398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
7.0465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_139_spg139

Decomposition

CrIr3 CrIr

Computed at

2023-03-19 11:17:32.084742

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: agm005485808).

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 agm005485808
data_agm005485808
_cell_length_a     13.11785
_cell_length_b     13.11785
_cell_length_c     13.11785
_cell_angle_alpha  168.21599
_cell_angle_beta   168.21599
_cell_angle_gamma  16.69475
_cell_volume       94.13947
_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 0.00000 0.00000 1.00000
  Cr2 Cr 0.71489 0.71489 0.00000 1.00000
  Cr3 Cr 0.28511 0.28511 0.00000 1.00000
  Ir1 Ir 0.85144 0.85144 0.00000 1.00000
  Ir2 Ir 0.56778 0.56778 0.00000 1.00000
  Ir3 Ir 0.43222 0.43222 0.00000 1.00000
  Ir4 Ir 0.14856 0.14856 0.00000 1.00000
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