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TaMoH6

Alexandria ALEX

Alex-ID: agm080808055 · Space group: Pm (#6)

Basic Information

Formula
TaMoH6
Alex-ID
agm080808055
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
60.21
ų
Cell a
3.1293
Å
Cell b
5.3966
Å
Cell c
3.5674
Å
α angle
89.96
°
β angle
89.99
°
γ angle
88.14
°

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
0.1716
eV/atom
Formation energy
0.0641
eV/atom
Corrected total energy
-41.6092
eV
Raw total energy
-41.6092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_2184_spg99

Decomposition

Mo2H3 TaH5 TaMoH4

Computed at

2025-06-26 02:35:12

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: agm080808055).

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 agm080808055
data_agm080808055
_cell_length_a     3.12926
_cell_length_b     5.39660
_cell_length_c     3.56742
_cell_angle_alpha  89.95846
_cell_angle_beta   89.99282
_cell_angle_gamma  88.13764
_cell_volume       60.21255
_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 0.00968 0.01500 0.31248 1.00000
  Mo1 Mo 0.47601 0.56517 0.31211 1.00000
  H1 H 0.00249 0.12778 0.81232 1.00000
  H2 H 0.98583 0.39431 0.30581 1.00000
  H3 H 0.51517 0.85217 0.05436 1.00000
  H4 H 0.49959 0.48261 0.81218 1.00000
  H5 H 0.51539 0.85130 0.57012 1.00000
  H6 H 0.49583 0.21167 0.32057 1.00000
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