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TiV2Mo3

Alexandria ALEX

Alex-ID: agm003424399 · Space group: P6/mmm (#191)

Basic Information

Formula
TiV2Mo3
Alex-ID
agm003424399
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
201.57
ų
Cell a
5.2764
Å
Cell b
8.3858
Å
Cell c
6.7300
Å
α angle
128.54
°
β angle
113.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiV2Mo3
Ti
2.00 · 16.7%
V
4.00 · 33.3%
Mo
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4601
eV/atom
Formation energy
0.3194
eV/atom
Corrected total energy
-113.4187
eV
Raw total energy
-113.4187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
13.6029
Total magnetisation
-0.0023
μB

Additional Information

Prototype ID

AB2C3_484_spg191

Decomposition

V3Mo2 Ti2Mo3 TiMo2

Computed at

2022-02-15 04:25:31.540100

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: agm003424399).

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 agm003424399
data_agm003424399
_cell_length_a     5.27643
_cell_length_b     8.38581
_cell_length_c     6.73003
_cell_angle_alpha  128.53662
_cell_angle_beta   113.07941
_cell_angle_gamma  90.00000
_cell_volume       201.56802
_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 0.50014 0.25000 0.50000 1.00000
  Ti2 Ti 0.49986 0.75000 0.50000 1.00000
  V1 V 0.16688 0.91693 0.83385 1.00000
  V2 V 0.16698 0.41693 0.83385 1.00000
  V3 V 0.83302 0.58307 0.16615 1.00000
  V4 V 0.83312 0.08307 0.16615 1.00000
  Mo1 Mo 0.00000 0.74998 0.00000 1.00000
  Mo2 Mo 1.00000 0.25002 1.00000 1.00000
  Mo3 Mo 0.50000 0.75002 1.00000 1.00000
  Mo4 Mo 0.00000 0.00000 0.50000 1.00000
  Mo5 Mo 0.00000 0.50000 0.50000 1.00000
  Mo6 Mo 0.50000 0.24998 0.00000 1.00000
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