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Mn(TcN)2

Alexandria ALEX

Alex-ID: agm002998321 · Space group: P4/mbm (#127)

Basic Information

Formula
Mn(TcN)2
Alex-ID
agm002998321
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
100.84
ų
Cell a
6.0567
Å
Cell b
6.0567
Å
Cell c
2.7489
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(TcN)2
Mn
2.00 · 20.0%
Tc
4.00 · 40.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.7242
eV/atom
Formation energy
0.4005
eV/atom
Corrected total energy
-87.6081
eV
Raw total energy
-87.6081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6211
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Tc2N MnN

Computed at

2016-12-04 11:09:25

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: agm002998321).

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 agm002998321
data_agm002998321
_cell_length_a     6.05667
_cell_length_b     6.05667
_cell_length_c     2.74885
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       100.83704
_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 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Tc1 Tc 0.16019 0.66019 0.50000 1.00000
  Tc2 Tc 0.66019 0.83981 0.50000 1.00000
  Tc3 Tc 0.83981 0.33981 0.50000 1.00000
  Tc4 Tc 0.33981 0.16019 0.50000 1.00000
  N1 N 0.33657 0.83657 0.00000 1.00000
  N2 N 0.83657 0.66343 0.00000 1.00000
  N3 N 0.66343 0.16343 0.00000 1.00000
  N4 N 0.16343 0.33657 0.00000 1.00000
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