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Tc2H7Se

Alexandria ALEX

Alex-ID: agm006198301 · Space group: P2/m (#10)

Basic Information

Formula
Tc2H7Se
Alex-ID
agm006198301
Elements
3
Sites
10
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
77.49
ų
Cell a
4.4023
Å
Cell b
3.1508
Å
Cell c
12.4727
Å
α angle
136.62
°
β angle
46.21
°
γ angle
135.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2H7Se
H
7.00 · 70.0%
Tc
2.00 · 20.0%
Se
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2621
eV/atom
Formation energy
0.1478
eV/atom
Corrected total energy
-45.4224
eV
Raw total energy
-45.4224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1028_spg10

Decomposition

Tc4H3 H2 TcSe2

Computed at

2023-12-07 09:23:40

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: agm006198301).

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 agm006198301
data_agm006198301
_cell_length_a     4.40227
_cell_length_b     3.15085
_cell_length_c     12.47268
_cell_angle_alpha  136.62392
_cell_angle_beta   46.21109
_cell_angle_gamma  135.68737
_cell_volume       77.49217
_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 0.29769 0.59327 0.17159 1.00000
  H2 H 0.64902 0.11885 0.82174 1.00000
  H3 H 0.33187 0.57775 0.62805 1.00000
  H4 H 0.10230 0.25048 0.36804 1.00000
  H5 H 0.47338 0.85533 0.49669 1.00000
  H6 H 0.61477 0.13386 0.36553 1.00000
  H7 H 0.84383 0.45971 0.62592 1.00000
  Tc1 Tc 0.23634 0.27328 0.73100 1.00000
  Tc2 Tc 0.71008 0.43795 0.26263 1.00000
  Se1 Se 0.97311 0.35690 0.99698 1.00000
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