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BaTbBr4

Alexandria ALEX

Alex-ID: agm002201560 · Space group: C2/c (#15)

Basic Information

Formula
BaTbBr4
Alex-ID
agm002201560
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
395.77
ų
Cell a
6.7966
Å
Cell b
8.4120
Å
Cell c
8.5652
Å
α angle
113.99
°
β angle
106.99
°
γ angle
102.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTbBr4
Tb
2.00 · 16.7%
Ba
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-1.8825
eV/atom
Corrected total energy
-49.0827
eV
Raw total energy
-49.0827
eV

Electronic Structure

Indirect band gap
0.3372
eV
Direct band gap
0.4124
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_167_spg15

Decomposition

TbBr3 Tb BaBr2

Computed at

2018-07-17 00:29:52

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: agm002201560).

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 agm002201560
data_agm002201560
_cell_length_a     6.79662
_cell_length_b     8.41200
_cell_length_c     8.56516
_cell_angle_alpha  113.98775
_cell_angle_beta   106.98643
_cell_angle_gamma  102.31968
_cell_volume       395.76773
_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
  Tb1 Tb 0.25158 0.00158 0.00315 1.00000
  Tb2 Tb 0.74842 0.99842 0.99685 1.00000
  Ba1 Ba 0.38728 0.63723 0.27434 1.00000
  Ba2 Ba 0.61272 0.36277 0.72566 1.00000
  Br1 Br 0.01495 0.22511 0.87651 1.00000
  Br2 Br 0.36148 0.65135 0.87653 1.00000
  Br3 Br 0.98505 0.77489 0.12349 1.00000
  Br4 Br 0.63852 0.34865 0.12347 1.00000
  Br5 Br 0.36183 0.94310 0.66417 1.00000
  Br6 Br 0.80222 0.72095 0.66426 1.00000
  Br7 Br 0.63817 0.05690 0.33583 1.00000
  Br8 Br 0.19778 0.27905 0.33574 1.00000
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