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Ti8V2Mo

Alexandria ALEX

Alex-ID: agm014185076 · Space group: C2/m (#12)

Basic Information

Formula
Ti8V2Mo
Alex-ID
agm014185076
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.01
ų
Cell a
8.3614
Å
Cell b
8.3614
Å
Cell c
7.2397
Å
α angle
74.62
°
β angle
74.62
°
γ angle
21.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8V2Mo
Ti
8.00 · 72.7%
V
2.00 · 18.2%
Mo
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
0.0072
eV/atom
Corrected total energy
-92.1489
eV
Raw total energy
-92.1489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0359
eV
DOS at Fermi level
16.8114
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C8_19_spg12

Decomposition

V5Mo Ti3Mo2 Ti

Computed at

2024-10-22 22:51:20.895956

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: agm014185076).

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 agm014185076
data_agm014185076
_cell_length_a     8.36143
_cell_length_b     8.36143
_cell_length_c     7.23970
_cell_angle_alpha  74.62239
_cell_angle_beta   74.62239
_cell_angle_gamma  21.67669
_cell_volume       180.01344
_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 0.40402 0.40402 0.46977 1.00000
  Ti2 Ti 0.68784 0.68784 0.12175 1.00000
  Ti3 Ti 0.86198 0.86198 0.18216 1.00000
  Ti4 Ti 0.95956 0.95956 0.75573 1.00000
  Ti5 Ti 0.13802 0.13802 0.81784 1.00000
  Ti6 Ti 0.31216 0.31216 0.87825 1.00000
  Ti7 Ti 0.59598 0.59598 0.53023 1.00000
  Ti8 Ti 0.04044 0.04044 0.24427 1.00000
  V1 V 0.76827 0.76827 0.61055 1.00000
  V2 V 0.23173 0.23173 0.38945 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
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