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CaIr2Br

Alexandria ALEX

Alex-ID: agm002811193 · Space group: I-42d (#122)

Basic Information

Formula
CaIr2Br
Alex-ID
agm002811193
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
199.15
ų
Cell a
4.9140
Å
Cell b
4.9140
Å
Cell c
8.9496
Å
α angle
74.07
°
β angle
74.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaIr2Br
Ca
2.00 · 25.0%
Ir
4.00 · 50.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
1.3835
eV/atom
Formation energy
0.4380
eV/atom
Corrected total energy
-39.2902
eV
Raw total energy
-39.2902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

CaIr2 Ir CaBr2

Computed at

2017-02-23 16:05:33

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: agm002811193).

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 agm002811193
data_agm002811193
_cell_length_a     4.91398
_cell_length_b     4.91398
_cell_length_c     8.94959
_cell_angle_alpha  74.06561
_cell_angle_beta   74.06561
_cell_angle_gamma  90.00000
_cell_volume       199.15402
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Ir1 Ir 0.79598 0.12500 0.25000 1.00000
  Ir2 Ir 0.95402 0.62500 0.25000 1.00000
  Ir3 Ir 0.37500 0.20402 0.75000 1.00000
  Ir4 Ir 0.87500 0.04598 0.75000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.75000 0.25000 0.50000 1.00000
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