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MgTiMoS4

Alexandria ALEX

Alex-ID: agm005285094 · Space group: Imma (#74)

Basic Information

Formula
MgTiMoS4
Alex-ID
agm005285094
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
279.17
ų
Cell a
7.2980
Å
Cell b
7.2980
Å
Cell c
7.2980
Å
α angle
120.25
°
β angle
117.49
°
γ angle
91.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTiMoS4
Mg
2.00 · 14.3%
Ti
2.00 · 14.3%
Mo
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2378
eV/atom
Formation energy
-1.3570
eV/atom
Corrected total energy
-92.6582
eV
Raw total energy
-87.3505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
6.3748
Total magnetisation
3.8865
μB

Additional Information

Prototype ID

ABCD4_651_spg74

Decomposition

Ti3S4 MgS Mo MoS2

Computed at

2023-05-06 17:42:41.466262

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: agm005285094).

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 agm005285094
data_agm005285094
_cell_length_a     7.29798
_cell_length_b     7.29798
_cell_length_c     7.29798
_cell_angle_alpha  120.25078
_cell_angle_beta   117.49017
_cell_angle_gamma  91.98385
_cell_volume       279.16571
_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
  Mg1 Mg 0.38120 0.63120 0.75000 1.00000
  Mg2 Mg 0.61880 0.36880 0.25000 1.00000
  Ti1 Ti 0.00000 0.50000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.50000 0.00000 0.50000 1.00000
  S1 S 0.24509 0.22178 0.47669 1.00000
  S2 S 0.77154 0.24663 0.52491 1.00000
  S3 S 0.22172 0.24663 0.97509 1.00000
  S4 S 0.75491 0.23159 0.97669 1.00000
  S5 S 0.77828 0.75337 0.02491 1.00000
  S6 S 0.24509 0.76841 0.02331 1.00000
  S7 S 0.75491 0.77822 0.52331 1.00000
  S8 S 0.22846 0.75337 0.47509 1.00000
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