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TiV(BiN2)2

Alexandria ALEX

Alex-ID: agm045830263 · Space group: P2/m (#10)

Basic Information

Formula
TiV(BiN2)2
Alex-ID
agm045830263
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
114.76
ų
Cell a
3.1265
Å
Cell b
5.4190
Å
Cell c
7.0136
Å
α angle
105.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiV(BiN2)2
Ti
1.00 · 12.5%
V
1.00 · 12.5%
Bi
2.00 · 25.0%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4784
eV/atom
Formation energy
-0.4030
eV/atom
Corrected total energy
-59.8090
eV
Raw total energy
-59.8090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_759_spg12

Decomposition

Ti5N6 VN Bi BiN

Computed at

2024-10-22 12:43:33.376820

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: agm045830263).

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 agm045830263
data_agm045830263
_cell_length_a     3.12651
_cell_length_b     5.41905
_cell_length_c     7.01361
_cell_angle_alpha  105.03598
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       114.76100
_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
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  V1 V 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.50000 1.00000
  N1 N 0.50000 0.60687 0.85060 1.00000
  N2 N 0.50000 0.39313 0.14940 1.00000
  N3 N 0.00000 0.87164 0.14809 1.00000
  N4 N 0.00000 0.12836 0.85191 1.00000
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