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TcGe2H7

Alexandria ALEX

Alex-ID: agm006193643 · Space group: P1 (#1)

Basic Information

Formula
TcGe2H7
Alex-ID
agm006193643
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
94.43
ų
Cell a
4.9802
Å
Cell b
4.8716
Å
Cell c
6.3642
Å
α angle
115.59
°
β angle
47.10
°
γ angle
122.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcGe2H7
H
7.00 · 70.0%
Ge
2.00 · 20.0%
Tc
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1666
eV/atom
Formation energy
0.0803
eV/atom
Corrected total energy
-41.4763
eV
Raw total energy
-41.4763
eV

Electronic Structure

Indirect band gap
0.2300
eV
Direct band gap
1.0503
eV
DOS at Fermi level
0.5694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_757_spg1

Decomposition

TcGe GeH8 TcGe2

Computed at

2024-01-01 03:00:09

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: agm006193643).

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 agm006193643
data_agm006193643
_cell_length_a     4.98023
_cell_length_b     4.87159
_cell_length_c     6.36422
_cell_angle_alpha  115.58519
_cell_angle_beta   47.09518
_cell_angle_gamma  122.95578
_cell_volume       94.42501
_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 0.94698 0.57826 0.25345 1.00000
  H2 H 0.97314 0.05693 0.72803 1.00000
  H3 H 0.41465 0.51158 0.74373 1.00000
  H4 H 0.07635 0.20378 0.01034 1.00000
  H5 H 0.58470 0.99999 0.55573 1.00000
  H6 H 0.53514 0.15461 0.24942 1.00000
  H7 H 0.98857 0.49048 0.69094 1.00000
  Ge1 Ge 0.38955 0.97391 0.90565 1.00000
  Ge2 Ge 0.40817 0.69204 0.35820 1.00000
  Tc1 Tc 0.91515 0.39581 0.97267 1.00000
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