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Ho2Ta3NbN6

Alexandria ALEX

Alex-ID: agm044345351 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Ta3NbN6
Alex-ID
agm044345351
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.03
ų
Cell a
5.5719
Å
Cell b
5.5719
Å
Cell c
5.5725
Å
α angle
80.94
°
β angle
80.94
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Ta3NbN6
Ho
2.00 · 16.7%
Ta
3.00 · 25.0%
Nb
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1339
eV/atom
Formation energy
-1.4223
eV/atom
Corrected total energy
-119.5666
eV
Raw total energy
-119.5666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
4.6952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

HoNbN2 HoTaN2 TaN

Computed at

2024-10-15 12:38:12.476745

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: agm044345351).

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 agm044345351
data_agm044345351
_cell_length_a     5.57190
_cell_length_b     5.57190
_cell_length_c     5.57250
_cell_angle_alpha  80.93935
_cell_angle_beta   80.93935
_cell_angle_gamma  120.10335
_cell_volume       142.02767
_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 0.66878 0.33122 0.50000 1.00000
  Ho2 Ho 0.33122 0.66878 0.50000 1.00000
  Ta1 Ta 0.85104 0.14896 0.00000 1.00000
  Ta2 Ta 0.14896 0.85104 0.00000 1.00000
  Ta3 Ta 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  N1 N 0.57483 0.90819 0.78015 1.00000
  N2 N 0.74861 0.74861 0.23946 1.00000
  N3 N 0.42517 0.09181 0.21985 1.00000
  N4 N 0.90819 0.57483 0.78015 1.00000
  N5 N 0.25139 0.25139 0.76054 1.00000
  N6 N 0.09181 0.42517 0.21985 1.00000
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