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TaMoH6

Alexandria ALEX

Alex-ID: agm080210953 · Space group: Amm2 (#38)

Basic Information

Formula
TaMoH6
Alex-ID
agm080210953
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
53.84
ų
Cell a
5.2774
Å
Cell b
5.2774
Å
Cell c
3.2902
Å
α angle
89.94
°
β angle
90.06
°
γ angle
144.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaMoH6
Ta
1.00 · 12.5%
Mo
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-0.0809
eV/atom
Corrected total energy
-42.7695
eV
Raw total energy
-42.7695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_31_spg12

Decomposition

Mo2H3 TaH5 TaMoH4

Computed at

2025-06-26 09:30:41

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: agm080210953).

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 agm080210953
data_agm080210953
_cell_length_a     5.27740
_cell_length_b     5.27740
_cell_length_c     3.29021
_cell_angle_alpha  89.94247
_cell_angle_beta   90.05753
_cell_angle_gamma  144.01597
_cell_volume       53.84127
_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 0.02379 0.97621 0.43774 1.00000
  Mo1 Mo 0.72323 0.27677 0.93771 1.00000
  H1 H 0.12276 0.87724 0.93815 1.00000
  H2 H 0.91765 0.08235 0.93772 1.00000
  H3 H 0.82799 0.17201 0.43768 1.00000
  H4 H 0.30287 0.69713 0.93594 1.00000
  H5 H 0.43797 0.56203 0.43758 1.00000
  H6 H 0.63616 0.36384 0.43747 1.00000
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