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Ti2VMo4

Alexandria ALEX

Alex-ID: agm005962359 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ti2VMo4
Alex-ID
agm005962359
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
113.20
ų
Cell a
3.1740
Å
Cell b
3.0956
Å
Cell c
11.6294
Å
α angle
90.00
°
β angle
97.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2VMo4
Ti
2.00 · 28.6%
V
1.00 · 14.3%
Mo
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1837
eV/atom
Formation energy
0.0293
eV/atom
Corrected total energy
-68.0277
eV
Raw total energy
-68.0277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.0957
Total magnetisation
-0.0044
μB

Additional Information

Prototype ID

AB2C4_2510_spg71

Decomposition

V3Mo2 Ti2Mo3 TiMo2

Computed at

2023-10-16 10:09:34

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: agm005962359).

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 agm005962359
data_agm005962359
_cell_length_a     3.17400
_cell_length_b     3.09563
_cell_length_c     11.62939
_cell_angle_alpha  90.00000
_cell_angle_beta   97.84330
_cell_angle_gamma  90.00000
_cell_volume       113.19580
_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 0.79976 0.50000 0.59952 1.00000
  Ti2 Ti 0.20024 0.50000 0.40048 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  Mo1 Mo 0.93335 0.50000 0.86670 1.00000
  Mo2 Mo 0.63459 0.00000 0.26917 1.00000
  Mo3 Mo 0.06665 0.50000 0.13330 1.00000
  Mo4 Mo 0.36541 0.00000 0.73083 1.00000
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