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TeMoH

Alexandria ALEX

Alex-ID: agm005703259 · Space group: P2/m (#10)

Basic Information

Formula
TeMoH
Alex-ID
agm005703259
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
210.66
ų
Cell a
3.1860
Å
Cell b
7.6409
Å
Cell c
8.6752
Å
α angle
94.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeMoH
Te
4.00 · 33.3%
Mo
4.00 · 33.3%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1211
eV/atom
Formation energy
-0.0603
eV/atom
Corrected total energy
-69.5735
eV
Raw total energy
-69.5735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1642
eV
DOS at Fermi level
1.9685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10890_spg10

Decomposition

Mo2H3 H2 Te8Mo6H

Computed at

2023-06-17 16:06:34.821270

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: agm005703259).

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 agm005703259
data_agm005703259
_cell_length_a     3.18600
_cell_length_b     7.64086
_cell_length_c     8.67523
_cell_angle_alpha  94.03837
_cell_angle_beta   89.99973
_cell_angle_gamma  90.00000
_cell_volume       210.66366
_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
  Te1 Te 0.50000 0.27729 0.15526 1.00000
  Te2 Te 1.00000 0.87072 0.28604 1.00000
  Te3 Te 0.00000 0.12928 0.71396 1.00000
  Te4 Te 0.50000 0.72271 0.84474 1.00000
  Mo1 Mo 0.49999 0.55227 0.36889 1.00000
  Mo2 Mo 0.50000 0.44773 0.63111 1.00000
  Mo3 Mo 1.00000 0.23218 0.41315 1.00000
  Mo4 Mo 1.00000 0.76782 0.58685 1.00000
  H1 H 0.50001 0.86520 0.54155 1.00000
  H2 H 0.00000 0.45765 0.74267 1.00000
  H3 H 0.00001 0.54235 0.25733 1.00000
  H4 H 0.50000 0.13480 0.45845 1.00000
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