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MgTiVS4

Alexandria ALEX

Alex-ID: agm003215083 · Space group: Imma (#74)

Basic Information

Formula
MgTiVS4
Alex-ID
agm003215083
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
272.99
ų
Cell a
7.4949
Å
Cell b
7.2391
Å
Cell c
7.2390
Å
α angle
60.17
°
β angle
58.82
°
γ angle
58.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTiVS4
Mg
2.00 · 14.3%
Ti
2.00 · 14.3%
V
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1062
eV/atom
Formation energy
-1.5543
eV/atom
Corrected total energy
-91.9966
eV
Raw total energy
-86.6889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
7.4035
Total magnetisation
5.9256
μB

Additional Information

Prototype ID

ABCD4_368_spg74

Decomposition

Mg(TiS2)4 V2S3 Ti3S4 MgS

Computed at

2021-12-05 15:24:03.504160

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: agm003215083).

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 agm003215083
data_agm003215083
_cell_length_a     7.49492
_cell_length_b     7.23906
_cell_length_c     7.23899
_cell_angle_alpha  60.16502
_cell_angle_beta   58.81842
_cell_angle_gamma  58.81863
_cell_volume       272.98536
_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 0.87525 0.87481 0.87478 1.00000
  Mg2 Mg 0.12475 0.12520 0.12522 1.00000
  Ti1 Ti 0.50001 0.49999 0.00000 1.00000
  Ti2 Ti 0.49999 1.00000 0.50001 1.00000
  V1 V 0.50001 0.50002 0.49998 1.00000
  V2 V 0.00000 0.49997 0.50002 1.00000
  S1 S 0.73167 0.74516 0.74517 1.00000
  S2 S 0.25522 0.27312 0.71646 1.00000
  S3 S 0.25520 0.71645 0.27312 1.00000
  S4 S 0.72192 0.25486 0.25486 1.00000
  S5 S 0.74478 0.28356 0.72686 1.00000
  S6 S 0.27808 0.74514 0.74514 1.00000
  S7 S 0.26833 0.25484 0.25485 1.00000
  S8 S 0.74480 0.72689 0.28354 1.00000
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