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Ti4MoS

Alexandria ALEX

Alex-ID: agm003754396 · Space group: I4_1md (#109)

Basic Information

Formula
Ti4MoS
Alex-ID
agm003754396
Elements
3
Sites
12
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
226.98
ų
Cell a
6.6578
Å
Cell b
6.6578
Å
Cell c
6.6578
Å
α angle
110.47
°
β angle
110.47
°
γ angle
107.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4MoS
Ti
8.00 · 66.7%
Mo
2.00 · 16.7%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.6368
eV/atom
Formation energy
-0.0729
eV/atom
Corrected total energy
-93.9515
eV
Raw total energy
-92.6245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
13.9633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_287_spg9

Decomposition

Ti2Mo3 Ti3S Ti3Mo2

Computed at

2022-04-19 05:26:25.008629

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: agm003754396).

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 agm003754396
data_agm003754396
_cell_length_a     6.65781
_cell_length_b     6.65781
_cell_length_c     6.65781
_cell_angle_alpha  110.46854
_cell_angle_beta   110.46854
_cell_angle_gamma  107.49449
_cell_volume       226.97954
_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 0.26549 0.95932 0.69382 1.00000
  Ti2 Ti 0.73544 0.42873 0.69329 1.00000
  Ti3 Ti 0.70932 0.51550 0.19382 1.00000
  Ti4 Ti 0.17873 0.98544 0.19329 1.00000
  Ti5 Ti 0.32167 0.51549 0.80618 1.00000
  Ti6 Ti 0.79216 0.98544 0.80671 1.00000
  Ti7 Ti 0.73544 0.04216 0.30671 1.00000
  Ti8 Ti 0.26549 0.57167 0.30618 1.00000
  Mo1 Mo 0.24455 0.24455 0.00000 1.00000
  Mo2 Mo 0.99455 0.49455 0.50000 1.00000
  S1 S 0.75355 0.75355 0.00000 1.00000
  S2 S 0.50355 0.00355 0.50000 1.00000
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