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BaNaTeI

Alexandria ALEX

Alex-ID: agm005190833 · Space group: R-3m (#166)

Basic Information

Formula
BaNaTeI
Alex-ID
agm005190833
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
358.08
ų
Cell a
5.1363
Å
Cell b
5.1363
Å
Cell c
15.9507
Å
α angle
80.73
°
β angle
80.73
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNaTeI
Ba
2.00 · 25.0%
Na
2.00 · 25.0%
Te
2.00 · 25.0%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
-1.4534
eV/atom
Corrected total energy
-27.4946
eV
Raw total energy
-27.4946
eV

Electronic Structure

Indirect band gap
2.8776
eV
Direct band gap
2.8927
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1526_spg166

Decomposition

NaI BaTe

Computed at

2022-07-10 14:54:01.443172

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: agm005190833).

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 agm005190833
data_agm005190833
_cell_length_a     5.13634
_cell_length_b     5.13634
_cell_length_c     15.95067
_cell_angle_alpha  80.73465
_cell_angle_beta   80.73465
_cell_angle_gamma  60.00000
_cell_volume       358.07908
_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 0.58820 0.58820 0.23539 1.00000
  Ba2 Ba 0.41180 0.41180 0.76461 1.00000
  Na1 Na 0.81123 0.81123 0.56632 1.00000
  Na2 Na 0.18877 0.18877 0.43368 1.00000
  Te1 Te 0.12110 0.12110 0.63670 1.00000
  Te2 Te 0.87890 0.87890 0.36330 1.00000
  I1 I 0.70671 0.70671 0.87988 1.00000
  I2 I 0.29329 0.29329 0.12012 1.00000
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