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CaCd(HBr4)2

Alexandria ALEX

Alex-ID: agm007547548 · Space group: P-1 (#2)

Basic Information

Formula
CaCd(HBr4)2
Alex-ID
agm007547548
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
401.50
ų
Cell a
7.3955
Å
Cell b
10.6781
Å
Cell c
10.6779
Å
α angle
49.09
°
β angle
134.57
°
γ angle
135.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCd(HBr4)2
Ca
1.00 · 8.3%
Cd
1.00 · 8.3%
H
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1449
eV/atom
Formation energy
-0.6826
eV/atom
Corrected total energy
-30.9792
eV
Raw total energy
-30.9792
eV

Electronic Structure

Indirect band gap
0.3863
eV
Direct band gap
0.4476
eV
DOS at Fermi level
0.2274
Total magnetisation
2.0753
μB

Additional Information

Prototype ID

ABC2D8_25_spg164

Decomposition

Br CdBr2 CaBr2 HBr

Computed at

2024-03-05 09:01:46.992373

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: agm007547548).

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 agm007547548
data_agm007547548
_cell_length_a     7.39547
_cell_length_b     10.67812
_cell_length_c     10.67791
_cell_angle_alpha  49.09328
_cell_angle_beta   134.56752
_cell_angle_gamma  135.30972
_cell_volume       401.49888
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  H1 H 0.31240 0.25874 0.30796 1.00000
  H2 H 0.68760 0.74126 0.69204 1.00000
  Br1 Br 0.40482 0.72228 0.94937 1.00000
  Br2 Br 0.95165 0.99216 0.70679 1.00000
  Br3 Br 0.76913 0.25482 0.77600 1.00000
  Br4 Br 0.59518 0.27772 0.05063 1.00000
  Br5 Br 0.04835 0.00784 0.29321 1.00000
  Br6 Br 0.23087 0.74518 0.22400 1.00000
  Br7 Br 0.45842 0.54582 0.65614 1.00000
  Br8 Br 0.54158 0.45418 0.34386 1.00000
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