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TaMoH6

Alexandria ALEX

Alex-ID: agm079708596 · Space group: P1 (#1)

Basic Information

Formula
TaMoH6
Alex-ID
agm079708596
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
65.66
ų
Cell a
4.3776
Å
Cell b
3.8721
Å
Cell c
4.9766
Å
α angle
66.38
°
β angle
65.79
°
γ angle
62.07
°

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
0.1196
eV/atom
Formation energy
0.0121
eV/atom
Corrected total energy
-42.0253
eV
Raw total energy
-42.0253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1880_spg1

Decomposition

Mo2H3 TaH5 TaMoH4

Computed at

2025-06-26 09:36:20

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: agm079708596).

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 agm079708596
data_agm079708596
_cell_length_a     4.37765
_cell_length_b     3.87207
_cell_length_c     4.97662
_cell_angle_alpha  66.38217
_cell_angle_beta   65.78791
_cell_angle_gamma  62.07068
_cell_volume       65.65909
_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 0.30007 0.29620 0.24905 1.00000
  Mo1 Mo 0.51564 0.52403 0.56653 1.00000
  H1 H 0.12812 0.48805 0.89531 1.00000
  H2 H 0.42394 0.04731 0.63266 1.00000
  H3 H 0.94310 0.07850 0.53473 1.00000
  H4 H 0.69517 0.30433 0.89515 1.00000
  H5 H 0.83985 0.75044 0.27905 1.00000
  H6 H 0.40412 0.76114 0.19752 1.00000
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