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TaMoH2

Alexandria ALEX

Alex-ID: agm005113064 · Space group: R3m (#160)

Basic Information

Formula
TaMoH2
Alex-ID
agm005113064
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
39.03
ų
Cell a
2.9273
Å
Cell b
2.9273
Å
Cell c
5.5237
Å
α angle
74.63
°
β angle
74.63
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaMoH2
Ta
1.00 · 25.0%
Mo
1.00 · 25.0%
H
2.00 · 50.0%

Energy & Stability

Energy above hull
0.3659
eV/atom
Formation energy
0.1961
eV/atom
Corrected total energy
-28.3790
eV
Raw total energy
-28.3790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0689
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_36_spg160

Decomposition

TaMo3 TaH2 MoH

Computed at

2022-07-06 15:23:47.282487

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: agm005113064).

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 agm005113064
data_agm005113064
_cell_length_a     2.92735
_cell_length_b     2.92735
_cell_length_c     5.52371
_cell_angle_alpha  74.63424
_cell_angle_beta   74.63424
_cell_angle_gamma  60.00000
_cell_volume       39.02705
_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 0.67068 0.67068 0.98795 1.00000
  Mo1 Mo 0.49664 0.49664 0.51007 1.00000
  H1 H 0.08642 0.08642 0.74073 1.00000
  H2 H 0.24625 0.24625 0.26124 1.00000
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