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NaTeBr3

Alexandria ALEX

Alex-ID: agm005751122 · Space group: P-1 (#2)

Basic Information

Formula
NaTeBr3
Alex-ID
agm005751122
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
420.81
ų
Cell a
5.6910
Å
Cell b
15.0104
Å
Cell c
10.1794
Å
α angle
57.97
°
β angle
119.04
°
γ angle
144.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTeBr3
Na
2.00 · 20.0%
Te
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0942
eV/atom
Formation energy
-0.7104
eV/atom
Corrected total energy
-26.0623
eV
Raw total energy
-26.0623
eV

Electronic Structure

Indirect band gap
0.5630
eV
Direct band gap
0.5630
eV
DOS at Fermi level
-0.0694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8170_spg2

Decomposition

Te2Br TeBr4 NaBr

Computed at

2023-07-05 01:46:34.655834

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: agm005751122).

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 agm005751122
data_agm005751122
_cell_length_a     5.69103
_cell_length_b     15.01039
_cell_length_c     10.17942
_cell_angle_alpha  57.97371
_cell_angle_beta   119.03973
_cell_angle_gamma  144.97119
_cell_volume       420.81474
_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 0.44916 0.24581 0.33180 1.00000
  Na2 Na 0.50690 0.60013 0.08975 1.00000
  Te1 Te 0.75610 0.51811 0.59197 1.00000
  Te2 Te 0.19988 0.32780 0.82960 1.00000
  Br1 Br 0.09184 0.76923 0.33661 1.00000
  Br2 Br 0.53438 0.11069 0.67285 1.00000
  Br3 Br 0.42158 0.73519 0.74871 1.00000
  Br4 Br 0.86424 0.07670 0.08495 1.00000
  Br5 Br 0.80841 0.52486 0.04985 1.00000
  Br6 Br 0.14766 0.32109 0.37170 1.00000
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