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Tl4BiN2

Alexandria ALEX

Alex-ID: agm006038367 · Space group: Immm (#71)

Basic Information

Formula
Tl4BiN2
Alex-ID
agm006038367
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
169.42
ų
Cell a
3.5897
Å
Cell b
5.0136
Å
Cell c
9.9044
Å
α angle
104.63
°
β angle
100.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4BiN2
Tl
4.00 · 57.1%
Bi
1.00 · 14.3%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.6323
eV/atom
Formation energy
0.5593
eV/atom
Corrected total energy
-25.3361
eV
Raw total energy
-25.3361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9183
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1881_spg12

Decomposition

Tl5Bi TlBiN2 TlN

Computed at

2023-10-14 05:26:13

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: agm006038367).

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 agm006038367
data_agm006038367
_cell_length_a     3.58971
_cell_length_b     5.01359
_cell_length_c     9.90442
_cell_angle_alpha  104.62770
_cell_angle_beta   100.44068
_cell_angle_gamma  90.00001
_cell_volume       169.42339
_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 0.10512 0.60627 0.21023 1.00000
  Tl2 Tl 0.89488 0.39373 0.78977 1.00000
  Tl3 Tl 0.29374 0.79332 0.58748 1.00000
  Tl4 Tl 0.70626 0.20668 0.41252 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  N1 N 0.30538 0.30569 0.61075 1.00000
  N2 N 0.69462 0.69431 0.38925 1.00000
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