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Ta4GeH12

Alexandria ALEX

Alex-ID: agm081368063 · Space group: P1 (#1)

Basic Information

Formula
Ta4GeH12
Alex-ID
agm081368063
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
130.53
ų
Cell a
4.9580
Å
Cell b
5.4103
Å
Cell c
5.5443
Å
α angle
107.56
°
β angle
103.02
°
γ angle
103.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4GeH12
Ta
4.00 · 23.5%
Ge
1.00 · 5.9%
H
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
-0.1104
eV/atom
Corrected total energy
-92.7809
eV
Raw total energy
-92.7809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1509
eV
DOS at Fermi level
1.5858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_2134_spg1

Decomposition

GeH8 TaH2 TaGeH

Computed at

2025-05-26 11:51:29

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: agm081368063).

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 agm081368063
data_agm081368063
_cell_length_a     4.95802
_cell_length_b     5.41026
_cell_length_c     5.54432
_cell_angle_alpha  107.55861
_cell_angle_beta   103.01769
_cell_angle_gamma  103.67133
_cell_volume       130.52519
_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
  Ta1 Ta 0.93449 0.48498 0.02358 1.00000
  Ta2 Ta 0.56751 0.54353 0.45808 1.00000
  Ta3 Ta 0.24073 0.99815 0.55391 1.00000
  Ta4 Ta 0.59561 0.93148 0.10121 1.00000
  Ge1 Ge 0.13029 0.06901 0.06424 1.00000
  H1 H 0.45108 0.78048 0.72302 1.00000
  H2 H 0.84920 0.45385 0.66916 1.00000
  H3 H 0.31206 0.36388 0.59317 1.00000
  H4 H 0.26495 0.61865 0.93353 1.00000
  H5 H 0.91731 0.09572 0.42088 1.00000
  H6 H 0.92646 0.81906 0.62985 1.00000
  H7 H 0.55264 0.89698 0.43073 1.00000
  H8 H 0.59642 0.17815 0.84504 1.00000
  H9 H 0.77441 0.33311 0.26601 1.00000
  H10 H 0.18893 0.60026 0.38552 1.00000
  H11 H 0.61654 0.59071 0.12124 1.00000
  H12 H 0.08139 0.24199 0.78084 1.00000
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