Navigation

HEAS Data Platform · Materials Science Database

CrIr3

Alexandria ALEX

Alex-ID: agm005490933 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
CrIr3
Alex-ID
agm005490933
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
115.99
ų
Cell a
4.8768
Å
Cell b
4.8768
Å
Cell c
4.8768
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrIr3
Cr
2.00 · 25.0%
Ir
6.00 · 75.0%

Energy & Stability

Energy above hull
0.5318
eV/atom
Formation energy
0.3033
eV/atom
Corrected total energy
-69.9863
eV
Raw total energy
-69.9863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0701
Total magnetisation
1.8081
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

CrIr3

Computed at

2023-03-18 19:21:06.676350

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: agm005490933).

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 agm005490933
data_agm005490933
_cell_length_a     4.87681
_cell_length_b     4.87681
_cell_length_c     4.87681
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       115.98648
_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 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.25000 0.50000 1.00000
  Ir2 Ir 0.00000 0.75000 0.50000 1.00000
  Ir3 Ir 0.25000 0.50000 0.00000 1.00000
  Ir4 Ir 0.50000 0.00000 0.25000 1.00000
  Ir5 Ir 0.50000 0.00000 0.75000 1.00000
  Ir6 Ir 0.75000 0.50000 0.00000 1.00000
Get direct link