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MnTcN3

Alexandria ALEX

Alex-ID: agm071293575 · Space group: P4_332 (#212)

Basic Information

Formula
MnTcN3
Alex-ID
agm071293575
Elements
3
Sites
20
Space group
P4_332 (#212)
Crystal system
cubic
Volume
337.58
ų
Cell a
6.9629
Å
Cell b
6.9629
Å
Cell c
6.9629
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnTcN3
Mn
4.00 · 20.0%
Tc
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.8113
eV/atom
Formation energy
0.5513
eV/atom
Corrected total energy
-162.5455
eV
Raw total energy
-162.5455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4982
Total magnetisation
0.3105
μB

Additional Information

Prototype ID

ABC3_4797_spg198

Decomposition

TcN N2 MnN

Computed at

2024-08-14 12:00:32.675045

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: agm071293575).

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 agm071293575
data_agm071293575
_cell_length_a     6.96292
_cell_length_b     6.96292
_cell_length_c     6.96292
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.57829
_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
  Mn1 Mn 0.12500 0.12500 0.12500 1.00000
  Mn2 Mn 0.37500 0.87500 0.62500 1.00000
  Mn3 Mn 0.87500 0.62500 0.37500 1.00000
  Mn4 Mn 0.62500 0.37500 0.87500 1.00000
  Tc1 Tc 0.62500 0.62500 0.62500 1.00000
  Tc2 Tc 0.87500 0.37500 0.12500 1.00000
  Tc3 Tc 0.37500 0.12500 0.87500 1.00000
  Tc4 Tc 0.12500 0.87500 0.37500 1.00000
  N1 N 0.62500 0.20601 0.04399 1.00000
  N2 N 0.87500 0.79399 0.54399 1.00000
  N3 N 0.37500 0.70601 0.45601 1.00000
  N4 N 0.12500 0.29399 0.95601 1.00000
  N5 N 0.04399 0.62500 0.20601 1.00000
  N6 N 0.54399 0.87500 0.79399 1.00000
  N7 N 0.45601 0.37500 0.70601 1.00000
  N8 N 0.95601 0.12500 0.29399 1.00000
  N9 N 0.20601 0.04399 0.62500 1.00000
  N10 N 0.79399 0.54399 0.87500 1.00000
  N11 N 0.70601 0.45601 0.37500 1.00000
  N12 N 0.29399 0.95601 0.12500 1.00000
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