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Ti3MoS

Alexandria ALEX

Alex-ID: agm003733102 · Space group: C2/m (#12)

Basic Information

Formula
Ti3MoS
Alex-ID
agm003733102
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.60
ų
Cell a
4.6969
Å
Cell b
5.4843
Å
Cell c
7.6664
Å
α angle
110.44
°
β angle
90.00
°
γ angle
115.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3MoS
Ti
6.00 · 60.0%
Mo
2.00 · 20.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1459
eV/atom
Formation energy
-0.6973
eV/atom
Corrected total energy
-84.2593
eV
Raw total energy
-82.9324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
7.7776
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_1197_spg12

Decomposition

Ti2Mo3 Ti3S Ti2S

Computed at

2022-04-18 01:28:53.398019

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: agm003733102).

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 agm003733102
data_agm003733102
_cell_length_a     4.69692
_cell_length_b     5.48432
_cell_length_c     7.66643
_cell_angle_alpha  110.44032
_cell_angle_beta   90.00000
_cell_angle_gamma  115.35426
_cell_volume       164.59599
_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 0.87211 0.74422 0.74653 1.00000
  Ti2 Ti 0.12789 0.25578 0.25347 1.00000
  Ti3 Ti 0.59816 0.19631 0.88284 1.00000
  Ti4 Ti 0.40184 0.80369 0.11716 1.00000
  Ti5 Ti 0.85819 0.71637 0.36171 1.00000
  Ti6 Ti 0.14181 0.28363 0.63829 1.00000
  Mo1 Mo 0.37959 0.75917 0.54596 1.00000
  Mo2 Mo 0.62041 0.24083 0.45404 1.00000
  S1 S 0.13590 0.27180 0.94395 1.00000
  S2 S 0.86410 0.72820 0.05605 1.00000
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