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TaGa2H7

Alexandria ALEX

Alex-ID: agm006200982 · Space group: C2/m (#12)

Basic Information

Formula
TaGa2H7
Alex-ID
agm006200982
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
84.92
ų
Cell a
6.1202
Å
Cell b
5.3920
Å
Cell c
5.6220
Å
α angle
145.84
°
β angle
57.25
°
γ angle
124.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaGa2H7
H
7.00 · 70.0%
Ga
2.00 · 20.0%
Ta
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1743
eV/atom
Formation energy
0.0964
eV/atom
Corrected total energy
-39.6252
eV
Raw total energy
-39.6252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0636
eV
DOS at Fermi level
1.6736
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_526_spg2

Decomposition

TaH5 GaH6 Ta5Ga13

Computed at

2023-11-18 13:04:14

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: agm006200982).

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 agm006200982
data_agm006200982
_cell_length_a     6.12023
_cell_length_b     5.39198
_cell_length_c     5.62201
_cell_angle_alpha  145.83888
_cell_angle_beta   57.24645
_cell_angle_gamma  124.33062
_cell_volume       84.91608
_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 0.09423 0.01037 0.40180 1.00000
  H2 H 0.85228 0.70111 0.59187 1.00000
  H3 H 0.36425 0.48968 0.88104 1.00000
  H4 H 0.11449 0.22529 0.11714 1.00000
  H5 H 0.47328 0.85575 0.49682 1.00000
  H6 H 0.58229 0.22153 0.11224 1.00000
  H7 H 0.83204 0.48653 0.87685 1.00000
  Ga1 Ga 0.29309 0.84401 0.84441 1.00000
  Ga2 Ga 0.65319 0.86738 0.14917 1.00000
  Ta1 Ta 0.97325 0.35574 0.99683 1.00000
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