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TlBi3N

Alexandria ALEX

Alex-ID: agm005916092 · Space group: P1 (#1)

Basic Information

Formula
TlBi3N
Alex-ID
agm005916092
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
285.54
ų
Cell a
5.2936
Å
Cell b
5.8567
Å
Cell c
18.6912
Å
α angle
139.30
°
β angle
66.49
°
γ angle
87.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlBi3N
Tl
2.00 · 20.0%
Bi
6.00 · 60.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3376
eV/atom
Formation energy
0.2703
eV/atom
Corrected total energy
-41.2199
eV
Raw total energy
-41.2199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1818
eV
DOS at Fermi level
3.2181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5702_spg2

Decomposition

Tl2Bi BiN Bi

Computed at

2023-07-05 09:11:48.962826

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: agm005916092).

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 agm005916092
data_agm005916092
_cell_length_a     5.29359
_cell_length_b     5.85666
_cell_length_c     18.69120
_cell_angle_alpha  139.30451
_cell_angle_beta   66.49452
_cell_angle_gamma  87.91949
_cell_volume       285.54204
_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
  Tl1 Tl 0.06697 0.64095 0.62780 1.00000
  Tl2 Tl 0.34884 0.64804 0.42150 1.00000
  Bi1 Bi 0.25496 0.02203 0.15490 1.00000
  Bi2 Bi 0.15438 0.26592 0.89551 1.00000
  Bi3 Bi 0.43003 0.21720 0.69140 1.00000
  Bi4 Bi 0.73548 0.42398 0.14658 1.00000
  Bi5 Bi 0.95270 0.13272 0.37496 1.00000
  Bi6 Bi 0.63137 0.86443 0.90738 1.00000
  N1 N 0.52732 0.31495 0.93379 1.00000
  N2 N 0.73862 0.96890 0.11858 1.00000
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