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Ho2Ta3VN6

Alexandria ALEX

Alex-ID: agm052368340 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Ta3VN6
Alex-ID
agm052368340
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.06
ų
Cell a
5.5229
Å
Cell b
5.5229
Å
Cell c
5.5902
Å
α angle
81.07
°
β angle
81.07
°
γ angle
120.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Ta3VN6
Ho
2.00 · 16.7%
Ta
3.00 · 25.0%
V
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1585
eV/atom
Formation energy
-1.3965
eV/atom
Corrected total energy
-118.3061
eV
Raw total energy
-118.3061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
4.9683
Total magnetisation
1.8486
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

HoTaN2 TaN VN

Computed at

2024-10-22 16:47:15.130146

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: agm052368340).

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 agm052368340
data_agm052368340
_cell_length_a     5.52285
_cell_length_b     5.52285
_cell_length_c     5.59020
_cell_angle_alpha  81.06696
_cell_angle_beta   81.06696
_cell_angle_gamma  120.18592
_cell_volume       140.06000
_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
  Ho1 Ho 0.66754 0.33246 0.50000 1.00000
  Ho2 Ho 0.33246 0.66754 0.50000 1.00000
  Ta1 Ta 0.85124 0.14876 0.00000 1.00000
  Ta2 Ta 0.14876 0.85124 0.00000 1.00000
  Ta3 Ta 0.50000 0.50000 0.00000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  N1 N 0.58620 0.91054 0.77304 1.00000
  N2 N 0.75979 0.75979 0.24600 1.00000
  N3 N 0.41380 0.08946 0.22696 1.00000
  N4 N 0.91054 0.58620 0.77304 1.00000
  N5 N 0.24021 0.24021 0.75400 1.00000
  N6 N 0.08946 0.41380 0.22696 1.00000
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