Navigation

HEAS Data Platform · Materials Science Database

CaInBr2

Alexandria ALEX

Alex-ID: agm002811159 · Space group: I-42d (#122)

Basic Information

Formula
CaInBr2
Alex-ID
agm002811159
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
277.59
ų
Cell a
8.6654
Å
Cell b
8.6654
Å
Cell c
7.1562
Å
α angle
52.74
°
β angle
52.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaInBr2
Ca
2.00 · 25.0%
Br
4.00 · 50.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4829
eV/atom
Formation energy
-1.0498
eV/atom
Corrected total energy
-24.6336
eV
Raw total energy
-24.6336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0350
eV
DOS at Fermi level
2.4222
Total magnetisation
1.8381
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

In CaBr2

Computed at

2016-02-22 21:29:16

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: agm002811159).

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 agm002811159
data_agm002811159
_cell_length_a     8.66545
_cell_length_b     8.66545
_cell_length_c     7.15622
_cell_angle_alpha  52.73886
_cell_angle_beta   52.73886
_cell_angle_gamma  90.00000
_cell_volume       277.59415
_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
  Br1 Br 0.56514 0.12500 0.25000 1.00000
  Br2 Br 0.18486 0.62500 0.25000 1.00000
  Br3 Br 0.37500 0.43486 0.75000 1.00000
  Br4 Br 0.87500 0.81514 0.75000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.75000 0.25000 0.50000 1.00000
Get direct link