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Tc2N4O

Alexandria ALEX

Alex-ID: agm071069055 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Tc2N4O
Alex-ID
agm071069055
Elements
3
Sites
21
Space group
Im-3m (#229)
Crystal system
cubic
Volume
334.19
ų
Cell a
7.5719
Å
Cell b
7.5719
Å
Cell c
7.5719
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2N4O
Tc
6.00 · 28.6%
N
12.00 · 57.1%
O
3.00 · 14.3%

Energy & Stability

Energy above hull
0.7248
eV/atom
Formation energy
0.2405
eV/atom
Corrected total energy
-167.4502
eV
Raw total energy
-165.3433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
13.8016
Total magnetisation
2.2484
μB

Additional Information

Prototype ID

AB2C4_5641_spg229

Decomposition

TcN N2 TcO2

Computed at

2024-10-22 12:28:52.640509

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: agm071069055).

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 agm071069055
data_agm071069055
_cell_length_a     7.57194
_cell_length_b     7.57194
_cell_length_c     7.57194
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       334.19427
_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
  Tc1 Tc 0.28423 0.28423 0.00000 1.00000
  Tc2 Tc 0.71577 0.71577 0.00000 1.00000
  Tc3 Tc 0.00000 0.28423 0.28423 1.00000
  Tc4 Tc 0.00000 0.71577 0.71577 1.00000
  Tc5 Tc 0.28423 0.00000 0.28423 1.00000
  Tc6 Tc 0.71577 0.00000 0.71577 1.00000
  N1 N 0.19989 0.19989 0.39977 1.00000
  N2 N 0.19989 0.80011 0.00000 1.00000
  N3 N 0.80011 0.19989 0.00000 1.00000
  N4 N 0.80011 0.80011 0.60023 1.00000
  N5 N 0.39977 0.19989 0.19989 1.00000
  N6 N 0.00000 0.19989 0.80011 1.00000
  N7 N 0.00000 0.80011 0.19989 1.00000
  N8 N 0.60023 0.80011 0.80011 1.00000
  N9 N 0.19989 0.39977 0.19989 1.00000
  N10 N 0.80011 0.00000 0.19989 1.00000
  N11 N 0.19989 0.00000 0.80011 1.00000
  N12 N 0.80011 0.60023 0.80011 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.50000 0.50000 1.00000
  O3 O 0.50000 0.00000 0.50000 1.00000
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