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Tc2H7N

Alexandria ALEX

Alex-ID: agm006207342 · Space group: P1 (#1)

Basic Information

Formula
Tc2H7N
Alex-ID
agm006207342
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
80.29
ų
Cell a
4.2433
Å
Cell b
5.1775
Å
Cell c
4.3933
Å
α angle
101.45
°
β angle
66.07
°
γ angle
75.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2H7N
H
7.00 · 70.0%
Tc
2.00 · 20.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3284
eV/atom
Formation energy
0.0291
eV/atom
Corrected total energy
-51.0712
eV
Raw total energy
-51.0712
eV

Electronic Structure

Indirect band gap
0.3545
eV
Direct band gap
0.3995
eV
DOS at Fermi level
-0.0423
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_541_spg2

Decomposition

H9N Tc4H3 H3N

Computed at

2024-02-01 10:25:50

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: agm006207342).

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 agm006207342
data_agm006207342
_cell_length_a     4.24335
_cell_length_b     5.17747
_cell_length_c     4.39332
_cell_angle_alpha  101.44658
_cell_angle_beta   66.06887
_cell_angle_gamma  75.39861
_cell_volume       80.28818
_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
  H1 H 0.95125 0.90071 0.25125 1.00000
  H2 H 0.16083 0.66163 0.58330 1.00000
  H3 H 0.55411 0.56936 0.78266 1.00000
  H4 H 0.05423 0.41324 0.24424 1.00000
  H5 H 0.37028 0.03052 0.44193 1.00000
  H6 H 0.56958 0.07568 0.92404 1.00000
  H7 H 0.68745 0.35592 0.28573 1.00000
  Tc1 Tc 0.25028 0.91450 0.82481 1.00000
  Tc2 Tc 0.71103 0.76908 0.02922 1.00000
  N1 N 0.92334 0.36676 0.10097 1.00000
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