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Ga2TcH7

Alexandria ALEX

Alex-ID: agm006201064 · Space group: P1 (#1)

Basic Information

Formula
Ga2TcH7
Alex-ID
agm006201064
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
101.62
ų
Cell a
4.7374
Å
Cell b
6.2549
Å
Cell c
5.5179
Å
α angle
120.72
°
β angle
57.65
°
γ angle
130.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2TcH7
H
7.00 · 70.0%
Tc
1.00 · 10.0%
Ga
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-0.0593
eV/atom
Corrected total energy
-39.6960
eV
Raw total energy
-39.6960
eV

Electronic Structure

Indirect band gap
2.1943
eV
Direct band gap
2.1943
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_856_spg1

Decomposition

Ga2TcH5 H2

Computed at

2024-01-01 04:37:03

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: agm006201064).

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 agm006201064
data_agm006201064
_cell_length_a     4.73736
_cell_length_b     6.25487
_cell_length_c     5.51788
_cell_angle_alpha  120.71941
_cell_angle_beta   57.65130
_cell_angle_gamma  130.47236
_cell_volume       101.61863
_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 0.02955 0.71958 0.30612 1.00000
  H2 H 0.01998 0.12684 0.81960 1.00000
  H3 H 0.36386 0.47023 0.68386 1.00000
  H4 H 0.92939 0.34952 0.28031 1.00000
  H5 H 0.53892 0.85794 0.48744 1.00000
  H6 H 0.49244 0.25544 0.17768 1.00000
  H7 H 0.83656 0.35048 0.73288 1.00000
  Tc1 Tc 0.99289 0.44127 0.00388 1.00000
  Ga1 Ga 0.49560 0.89467 0.83334 1.00000
  Ga2 Ga 0.53321 0.59141 0.14306 1.00000
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