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Ba2CaBr

Alexandria ALEX

Alex-ID: agm002811184 · Space group: I-42d (#122)

Basic Information

Formula
Ba2CaBr
Alex-ID
agm002811184
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
429.77
ų
Cell a
10.0972
Å
Cell b
10.0972
Å
Cell c
8.2913
Å
α angle
52.49
°
β angle
52.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CaBr
Ca
2.00 · 25.0%
Ba
4.00 · 50.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2907
eV/atom
Formation energy
-0.5406
eV/atom
Corrected total energy
-19.3658
eV
Raw total energy
-19.3658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
13.7359
Total magnetisation
0.0030
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

Ba Ca BaBr2

Computed at

2016-03-16 19:51:40

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: agm002811184).

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 agm002811184
data_agm002811184
_cell_length_a     10.09715
_cell_length_b     10.09715
_cell_length_c     8.29133
_cell_angle_alpha  52.49011
_cell_angle_beta   52.49011
_cell_angle_gamma  90.00000
_cell_volume       429.77390
_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
  Ba1 Ba 0.70191 0.12500 0.25000 1.00000
  Ba2 Ba 0.04809 0.62500 0.25000 1.00000
  Ba3 Ba 0.37500 0.29809 0.75000 1.00000
  Ba4 Ba 0.87500 0.95191 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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