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BaTeN

Alexandria ALEX

Alex-ID: agm005609549 · Space group: P2_1/c (#14)

Basic Information

Formula
BaTeN
Alex-ID
agm005609549
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
511.60
ų
Cell a
4.9460
Å
Cell b
9.8645
Å
Cell c
10.8267
Å
α angle
104.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTeN
Ba
4.00 · 33.3%
Te
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2283
eV/atom
Corrected total energy
-66.8069
eV
Raw total energy
-66.8069
eV

Electronic Structure

Indirect band gap
1.4024
eV
Direct band gap
1.4171
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8936_spg14

Decomposition

BaTeN

Computed at

2023-06-18 06:57:53.118984

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: agm005609549).

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 agm005609549
data_agm005609549
_cell_length_a     4.94598
_cell_length_b     9.86451
_cell_length_c     10.82667
_cell_angle_alpha  104.41559
_cell_angle_beta   90.00002
_cell_angle_gamma  89.99997
_cell_volume       511.59881
_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 0.74996 0.41903 0.65973 1.00000
  Ba2 Ba 0.24996 0.08097 0.34027 1.00000
  Ba3 Ba 0.25004 0.58097 0.34027 1.00000
  Ba4 Ba 0.75004 0.91903 0.65973 1.00000
  Te1 Te 0.75060 0.32725 0.32651 1.00000
  Te2 Te 0.25060 0.17275 0.67349 1.00000
  Te3 Te 0.24940 0.67275 0.67349 1.00000
  Te4 Te 0.74940 0.82725 0.32651 1.00000
  N1 N 0.45364 0.01106 0.04841 1.00000
  N2 N 0.95364 0.48894 0.95159 1.00000
  N3 N 0.54636 0.98894 0.95159 1.00000
  N4 N 0.04636 0.51106 0.04841 1.00000
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