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Tc2H5N2

Alexandria ALEX

Alex-ID: agm007135864 · Space group: Imma (#74)

Basic Information

Formula
Tc2H5N2
Alex-ID
agm007135864
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
150.87
ų
Cell a
8.5548
Å
Cell b
8.5548
Å
Cell c
8.5548
Å
α angle
159.80
°
β angle
135.61
°
γ angle
49.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2H5N2
Tc
4.00 · 22.2%
H
10.00 · 55.6%
N
4.00 · 22.2%

Energy & Stability

Energy above hull
0.6914
eV/atom
Formation energy
0.2600
eV/atom
Corrected total energy
-100.9918
eV
Raw total energy
-100.9918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1427_spg44

Decomposition

Tc3N H3N Tc

Computed at

2024-01-27 20:37:04.682316

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: agm007135864).

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 agm007135864
data_agm007135864
_cell_length_a     8.55476
_cell_length_b     8.55476
_cell_length_c     8.55476
_cell_angle_alpha  159.79543
_cell_angle_beta   135.60773
_cell_angle_gamma  49.22937
_cell_volume       150.86581
_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 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
  Tc3 Tc 0.75000 0.73716 0.98716 1.00000
  Tc4 Tc 0.25000 0.26284 0.01284 1.00000
  H1 H 0.74891 0.24891 0.00000 1.00000
  H2 H 0.75109 0.75109 0.50000 1.00000
  H3 H 0.24891 0.24891 0.50000 1.00000
  H4 H 0.25109 0.75109 0.00000 1.00000
  H5 H 0.86423 0.51643 0.65220 1.00000
  H6 H 0.13577 0.48357 0.34780 1.00000
  H7 H 0.36423 0.71204 0.34780 1.00000
  H8 H 0.63577 0.28796 0.65220 1.00000
  H9 H 0.00000 0.50000 0.00000 1.00000
  H10 H 0.50000 0.50000 0.50000 1.00000
  N1 N 0.37485 0.36587 0.99102 1.00000
  N2 N 0.62515 0.63413 0.00898 1.00000
  N3 N 0.87485 0.88383 0.00898 1.00000
  N4 N 0.12515 0.11617 0.99102 1.00000
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