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Ta3Mn3NbN8

Alexandria ALEX

Alex-ID: agm062908045 · Space group: R-3m (#166)

Basic Information

Formula
Ta3Mn3NbN8
Alex-ID
agm062908045
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
170.55
ų
Cell a
6.2167
Å
Cell b
6.2167
Å
Cell c
6.2167
Å
α angle
60.17
°
β angle
60.17
°
γ angle
60.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Mn3NbN8
Ta
3.00 · 20.0%
Mn
3.00 · 20.0%
Nb
1.00 · 6.7%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2237
eV/atom
Formation energy
-0.7779
eV/atom
Corrected total energy
-148.4242
eV
Raw total energy
-148.4241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5488
Total magnetisation
13.0510
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Mn2N Nb5N6 MnN Ta3N5

Computed at

2024-10-15 06:39:03.987927

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: agm062908045).

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 agm062908045
data_agm062908045
_cell_length_a     6.21671
_cell_length_b     6.21671
_cell_length_c     6.21671
_cell_angle_alpha  60.17234
_cell_angle_beta   60.17234
_cell_angle_gamma  60.17234
_cell_volume       170.55259
_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
  Ta1 Ta 0.50000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.50000 0.00000 1.00000
  Ta3 Ta 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.75499 0.75499 0.75499 1.00000
  N2 N 0.24501 0.24501 0.24501 1.00000
  N3 N 0.77453 0.24223 0.24223 1.00000
  N4 N 0.22547 0.75777 0.75777 1.00000
  N5 N 0.24223 0.77453 0.24223 1.00000
  N6 N 0.75777 0.22547 0.75777 1.00000
  N7 N 0.24223 0.24223 0.77453 1.00000
  N8 N 0.75777 0.75777 0.22547 1.00000
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