Navigation

HEAS Data Platform · Materials Science Database

Ba3Br

Alexandria ALEX

Alex-ID: agm005492718 · Space group: Cmcm (#63)

Basic Information

Formula
Ba3Br
Alex-ID
agm005492718
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
460.84
ų
Cell a
8.7709
Å
Cell b
8.7709
Å
Cell c
7.0255
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Br
Ba
6.00 · 75.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1424
eV/atom
Formation energy
-0.6889
eV/atom
Corrected total energy
-20.3934
eV
Raw total energy
-20.3934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
9.2255
Total magnetisation
2.2688
μB

Additional Information

Prototype ID

AB3_1704_spg63

Decomposition

BaBr2 Ba

Computed at

2023-03-18 09:16:07.662689

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: agm005492718).

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 agm005492718
data_agm005492718
_cell_length_a     8.77086
_cell_length_b     8.77086
_cell_length_c     7.02545
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.49469
_cell_volume       460.83841
_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
  Ba1 Ba 0.72822 0.72822 0.75000 1.00000
  Ba2 Ba 0.27178 0.27178 0.25000 1.00000
  Ba3 Ba 0.33888 0.97070 0.75000 1.00000
  Ba4 Ba 0.66112 0.02930 0.25000 1.00000
  Ba5 Ba 0.02930 0.66112 0.25000 1.00000
  Ba6 Ba 0.97070 0.33888 0.75000 1.00000
  Br1 Br 0.34937 0.34937 0.75000 1.00000
  Br2 Br 0.65063 0.65063 0.25000 1.00000
Get direct link