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CaCrIr2

Alexandria ALEX

Alex-ID: agm002811388 · Space group: I-42d (#122)

Basic Information

Formula
CaCrIr2
Alex-ID
agm002811388
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
146.23
ų
Cell a
7.2497
Å
Cell b
7.2497
Å
Cell c
5.8327
Å
α angle
51.58
°
β angle
51.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCrIr2
Cr
2.00 · 25.0%
Ca
2.00 · 25.0%
Ir
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6315
eV/atom
Formation energy
0.2731
eV/atom
Corrected total energy
-56.5099
eV
Raw total energy
-56.5099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1012
Total magnetisation
3.0472
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Cr CaIr2

Computed at

2017-02-23 15:55:51

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: agm002811388).

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 agm002811388
data_agm002811388
_cell_length_a     7.24965
_cell_length_b     7.24965
_cell_length_c     5.83267
_cell_angle_alpha  51.57652
_cell_angle_beta   51.57652
_cell_angle_gamma  90.00000
_cell_volume       146.23222
_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 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Ir1 Ir 0.68755 0.12500 0.25000 1.00000
  Ir2 Ir 0.06245 0.62500 0.25000 1.00000
  Ir3 Ir 0.37500 0.31245 0.75000 1.00000
  Ir4 Ir 0.87500 0.93755 0.75000 1.00000
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