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TbV2(MoN2)3

Alexandria ALEX

Alex-ID: agm040584928 · Space group: P-1 (#2)

Basic Information

Formula
TbV2(MoN2)3
Alex-ID
agm040584928
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
126.95
ų
Cell a
5.4382
Å
Cell b
5.3313
Å
Cell c
5.4162
Å
α angle
81.76
°
β angle
109.44
°
γ angle
120.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbV2(MoN2)3
Tb
1.00 · 8.3%
V
2.00 · 16.7%
Mo
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2429
eV/atom
Formation energy
-0.8298
eV/atom
Corrected total energy
-113.0350
eV
Raw total energy
-113.0350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

TbMoN2 VN MoN

Computed at

2024-08-14 22:11:37.860482

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: agm040584928).

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 agm040584928
data_agm040584928
_cell_length_a     5.43822
_cell_length_b     5.33125
_cell_length_c     5.41621
_cell_angle_alpha  81.75545
_cell_angle_beta   109.44268
_cell_angle_gamma  120.92591
_cell_volume       126.94943
_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
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  V1 V 0.67686 0.31340 0.57289 1.00000
  V2 V 0.32314 0.68660 0.42711 1.00000
  Mo1 Mo 0.85850 0.65385 0.99628 1.00000
  Mo2 Mo 0.14150 0.34615 0.00372 1.00000
  Mo3 Mo 0.50000 0.00000 0.00000 1.00000
  N1 N 0.56332 0.64284 0.23216 1.00000
  N2 N 0.71090 0.96965 0.74324 1.00000
  N3 N 0.43668 0.35716 0.76784 1.00000
  N4 N 0.90304 0.35164 0.26675 1.00000
  N5 N 0.28910 0.03035 0.25676 1.00000
  N6 N 0.09696 0.64836 0.73325 1.00000
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