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TiMo6(HSe4)2

Alexandria ALEX

Alex-ID: agm073033239 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
TiMo6(HSe4)2
Alex-ID
agm073033239
Elements
4
Sites
17
Space group
R-3 (#148)
Crystal system
trigonal
Volume
307.01
ų
Cell a
6.7466
Å
Cell b
6.7466
Å
Cell c
6.7466
Å
α angle
90.71
°
β angle
90.71
°
γ angle
90.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiMo6(HSe4)2
Ti
1.00 · 5.9%
Mo
6.00 · 35.3%
H
2.00 · 11.8%
Se
8.00 · 47.1%

Energy & Stability

Energy above hull
0.2293
eV/atom
Formation energy
-0.3571
eV/atom
Corrected total energy
-113.3564
eV
Raw total energy
-113.3564
eV

Electronic Structure

Indirect band gap
0.0200
eV
Direct band gap
0.0200
eV
DOS at Fermi level
4.7782
Total magnetisation
2.0737
μB

Additional Information

Prototype ID

AB2C6D8_42_spg148

Decomposition

MoH Ti3Se4 MoSe2 Mo

Computed at

2024-10-28 22:11:07

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: agm073033239).

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 agm073033239
data_agm073033239
_cell_length_a     6.74660
_cell_length_b     6.74660
_cell_length_c     6.74660
_cell_angle_alpha  90.71266
_cell_angle_beta   90.71266
_cell_angle_gamma  90.71266
_cell_volume       307.00994
_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
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.55830 0.42173 0.21556 1.00000
  Mo2 Mo 0.44170 0.57827 0.78444 1.00000
  Mo3 Mo 0.42173 0.21556 0.55830 1.00000
  Mo4 Mo 0.57827 0.78444 0.44170 1.00000
  Mo5 Mo 0.21556 0.55830 0.42173 1.00000
  Mo6 Mo 0.78444 0.44170 0.57827 1.00000
  H1 H 0.44257 0.44257 0.44257 1.00000
  H2 H 0.55743 0.55743 0.55743 1.00000
  Se1 Se 0.35498 0.75474 0.12977 1.00000
  Se2 Se 0.64502 0.24526 0.87023 1.00000
  Se3 Se 0.75474 0.12977 0.35498 1.00000
  Se4 Se 0.24526 0.87023 0.64502 1.00000
  Se5 Se 0.12977 0.35498 0.75474 1.00000
  Se6 Se 0.87023 0.64502 0.24526 1.00000
  Se7 Se 0.22693 0.22693 0.22693 1.00000
  Se8 Se 0.77307 0.77307 0.77307 1.00000
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