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GaTc2H7

Alexandria ALEX

Alex-ID: agm006201061 · Space group: C2 (#5)

Basic Information

Formula
GaTc2H7
Alex-ID
agm006201061
Elements
3
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
76.35
ų
Cell a
4.5981
Å
Cell b
4.5982
Å
Cell c
5.5474
Å
α angle
124.87
°
β angle
55.14
°
γ angle
119.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaTc2H7
H
7.00 · 70.0%
Tc
2.00 · 20.0%
Ga
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2192
eV/atom
Formation energy
0.1454
eV/atom
Corrected total energy
-44.9857
eV
Raw total energy
-44.9857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1028
eV
DOS at Fermi level
2.3416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_836_spg12

Decomposition

Ga2TcH5 H2 Tc4H3

Computed at

2024-01-01 01:19:07

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: agm006201061).

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 agm006201061
data_agm006201061
_cell_length_a     4.59812
_cell_length_b     4.59817
_cell_length_c     5.54736
_cell_angle_alpha  124.87287
_cell_angle_beta   55.13552
_cell_angle_gamma  119.88322
_cell_volume       76.35140
_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 0.20139 0.76783 0.33241 1.00000
  H2 H 0.82746 0.88433 0.61193 1.00000
  H3 H 0.38466 0.58370 0.66129 1.00000
  H4 H 0.01001 0.14006 0.25287 1.00000
  H5 H 0.39496 0.77717 0.49664 1.00000
  H6 H 0.50232 0.21024 0.38188 1.00000
  H7 H 0.75759 0.39232 0.74061 1.00000
  Tc1 Tc 0.45488 0.04188 0.86794 1.00000
  Tc2 Tc 0.65945 0.83743 0.12559 1.00000
  Ga1 Ga 0.03969 0.42242 0.99700 1.00000
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