Navigation

HEAS Data Platform · Materials Science Database

CaI2Br

Alexandria ALEX

Alex-ID: agm002811191 · Space group: I-42d (#122)

Basic Information

Formula
CaI2Br
Alex-ID
agm002811191
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
303.28
ų
Cell a
9.9932
Å
Cell b
9.9932
Å
Cell c
7.6912
Å
α angle
49.48
°
β angle
49.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaI2Br
I
4.00 · 50.0%
Ca
2.00 · 25.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2993
eV/atom
Formation energy
-1.0762
eV/atom
Corrected total energy
-22.1603
eV
Raw total energy
-22.1603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_262_spg122

Decomposition

CaI2 I CaBr2

Computed at

2016-03-18 20:06:20

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: agm002811191).

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 agm002811191
data_agm002811191
_cell_length_a     9.99320
_cell_length_b     9.99320
_cell_length_c     7.69124
_cell_angle_alpha  49.48496
_cell_angle_beta   49.48496
_cell_angle_gamma  90.00000
_cell_volume       303.28464
_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
  I1 I 0.57819 0.12500 0.25000 1.00000
  I2 I 0.17181 0.62500 0.25000 1.00000
  I3 I 0.37500 0.42181 0.75000 1.00000
  I4 I 0.87500 0.82819 0.75000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.75000 0.25000 0.50000 1.00000
Get direct link