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Na(TeBr3)2

Alexandria ALEX

Alex-ID: agm003496005 · Space group: C2/c (#15)

Basic Information

Formula
Na(TeBr3)2
Alex-ID
agm003496005
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
783.83
ų
Cell a
8.3852
Å
Cell b
10.2874
Å
Cell c
10.2874
Å
α angle
66.43
°
β angle
77.09
°
γ angle
77.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(TeBr3)2
Na
2.00 · 11.1%
Te
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0995
eV/atom
Formation energy
-0.4965
eV/atom
Corrected total energy
-44.2171
eV
Raw total energy
-44.2171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.3294
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C6_857_spg15

Decomposition

Te2Br TeBr4 NaBr

Computed at

2022-02-28 17:44:03.125226

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: agm003496005).

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 agm003496005
data_agm003496005
_cell_length_a     8.38520
_cell_length_b     10.28742
_cell_length_c     10.28742
_cell_angle_alpha  66.43217
_cell_angle_beta   77.08554
_cell_angle_gamma  77.08554
_cell_volume       783.83169
_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
  Na1 Na 0.25000 0.06407 0.93593 1.00000
  Na2 Na 0.75000 0.93593 0.06407 1.00000
  Te1 Te 0.16589 0.58556 0.92292 1.00000
  Te2 Te 0.33411 0.07708 0.41444 1.00000
  Te3 Te 0.83411 0.41444 0.07708 1.00000
  Te4 Te 0.66589 0.92292 0.58556 1.00000
  Br1 Br 0.46604 0.73669 0.74495 1.00000
  Br2 Br 0.03396 0.25505 0.26331 1.00000
  Br3 Br 0.53396 0.26331 0.25505 1.00000
  Br4 Br 0.96604 0.74495 0.73669 1.00000
  Br5 Br 0.80228 0.81069 0.39050 1.00000
  Br6 Br 0.69772 0.60950 0.18931 1.00000
  Br7 Br 0.19772 0.18931 0.60950 1.00000
  Br8 Br 0.30228 0.39050 0.81069 1.00000
  Br9 Br 0.09845 0.78811 0.05307 1.00000
  Br10 Br 0.40155 0.94693 0.21189 1.00000
  Br11 Br 0.90155 0.21189 0.94693 1.00000
  Br12 Br 0.59845 0.05307 0.78811 1.00000
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