Navigation

HEAS Data Platform · Materials Science Database

Ca(BBr4)2

Alexandria ALEX

Alex-ID: agm005961002 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ca(BBr4)2
Alex-ID
agm005961002
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
791.72
ų
Cell a
10.1235
Å
Cell b
10.5228
Å
Cell c
10.7068
Å
α angle
55.49
°
β angle
61.79
°
γ angle
61.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(BBr4)2
Ca
2.00 · 9.1%
B
4.00 · 18.2%
Br
16.00 · 72.7%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.8834
eV/atom
Corrected total energy
-76.9155
eV
Raw total energy
-76.9155
eV

Electronic Structure

Indirect band gap
4.3110
eV
Direct band gap
4.3110
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1209_spg15

Decomposition

BBr3 CaBr2

Computed at

2023-09-25 01:01:44

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: agm005961002).

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 agm005961002
data_agm005961002
_cell_length_a     10.12354
_cell_length_b     10.52280
_cell_length_c     10.70675
_cell_angle_alpha  55.49284
_cell_angle_beta   61.78613
_cell_angle_gamma  61.24739
_cell_volume       791.71858
_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 0.02544 0.75000 0.25000 1.00000
  Ca2 Ca 0.97456 0.25000 0.75000 1.00000
  B1 B 0.85838 0.87297 0.93589 1.00000
  B2 B 0.33275 0.37297 0.43589 1.00000
  B3 B 0.66725 0.62703 0.56411 1.00000
  B4 B 0.14162 0.12703 0.06411 1.00000
  Br1 Br 0.47154 0.70985 0.51194 1.00000
  Br2 Br 0.08484 0.96818 0.29814 1.00000
  Br3 Br 0.78531 0.00254 0.06238 1.00000
  Br4 Br 0.26097 0.19176 0.48973 1.00000
  Br5 Br 0.21469 0.99746 0.93762 1.00000
  Br6 Br 0.94247 0.30824 0.01027 1.00000
  Br7 Br 0.73903 0.80824 0.51027 1.00000
  Br8 Br 0.14977 0.50254 0.56238 1.00000
  Br9 Br 0.05753 0.69176 0.98973 1.00000
  Br10 Br 0.69334 0.79015 0.98806 1.00000
  Br11 Br 0.64884 0.46818 0.79814 1.00000
  Br12 Br 0.35116 0.53182 0.20186 1.00000
  Br13 Br 0.30666 0.20985 0.01194 1.00000
  Br14 Br 0.85023 0.49746 0.43762 1.00000
  Br15 Br 0.52846 0.29015 0.48806 1.00000
  Br16 Br 0.91516 0.03182 0.70186 1.00000
Get direct link