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Ga2Tc2H5

Alexandria ALEX

Alex-ID: agm007286378 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ga2Tc2H5
Alex-ID
agm007286378
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
93.37
ų
Cell a
7.4776
Å
Cell b
7.4776
Å
Cell c
4.3032
Å
α angle
88.75
°
β angle
88.75
°
γ angle
22.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Tc2H5
Ga
2.00 · 22.2%
Tc
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1886
eV/atom
Formation energy
0.0808
eV/atom
Corrected total energy
-42.2617
eV
Raw total energy
-42.2617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_286_spg12

Decomposition

Ga2TcH5 Ga4Tc Tc4H3

Computed at

2024-03-15 19:44:56.904828

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: agm007286378).

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 agm007286378
data_agm007286378
_cell_length_a     7.47759
_cell_length_b     7.47759
_cell_length_c     4.30323
_cell_angle_alpha  88.75009
_cell_angle_beta   88.75009
_cell_angle_gamma  22.84039
_cell_volume       93.37424
_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
  Ga1 Ga 0.40782 0.40782 0.26233 1.00000
  Ga2 Ga 0.59218 0.59218 0.73767 1.00000
  Tc1 Tc 0.09218 0.09218 0.23871 1.00000
  Tc2 Tc 0.90782 0.90782 0.76129 1.00000
  H1 H 0.33913 0.33913 0.83545 1.00000
  H2 H 0.66087 0.66087 0.16455 1.00000
  H3 H 0.20172 0.20172 0.31730 1.00000
  H4 H 0.79828 0.79828 0.68270 1.00000
  H5 H 0.00000 0.00000 0.50000 1.00000
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