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BaNaTeBr

Alexandria ALEX

Alex-ID: agm005191333 · Space group: R-3m (#166)

Basic Information

Formula
BaNaTeBr
Alex-ID
agm005191333
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
307.10
ų
Cell a
5.2110
Å
Cell b
5.2110
Å
Cell c
13.4011
Å
α angle
78.79
°
β angle
78.79
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNaTeBr
Ba
2.00 · 25.0%
Na
2.00 · 25.0%
Te
2.00 · 25.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
-1.6148
eV/atom
Corrected total energy
-29.0311
eV
Raw total energy
-29.0311
eV

Electronic Structure

Indirect band gap
2.7614
eV
Direct band gap
2.7614
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_61_spg166

Decomposition

NaBr BaTe

Computed at

2022-07-10 14:34:54.104345

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: agm005191333).

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 agm005191333
data_agm005191333
_cell_length_a     5.21100
_cell_length_b     5.21100
_cell_length_c     13.40115
_cell_angle_alpha  78.78894
_cell_angle_beta   78.78894
_cell_angle_gamma  60.00000
_cell_volume       307.10394
_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 0.60491 0.60491 0.18527 1.00000
  Ba2 Ba 0.39509 0.39509 0.81473 1.00000
  Na1 Na 0.80642 0.80642 0.58074 1.00000
  Na2 Na 0.19358 0.19358 0.41926 1.00000
  Te1 Te 0.11249 0.11249 0.66253 1.00000
  Te2 Te 0.88751 0.88751 0.33747 1.00000
  Br1 Br 0.69566 0.69566 0.91304 1.00000
  Br2 Br 0.30434 0.30434 0.08696 1.00000
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