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Ti6Mo

Alexandria ALEX

Alex-ID: agm010147673 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti6Mo
Alex-ID
agm010147673
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
118.84
ų
Cell a
12.2799
Å
Cell b
12.2799
Å
Cell c
12.2799
Å
α angle
165.32
°
β angle
165.32
°
γ angle
20.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6Mo
Ti
6.00 · 85.7%
Mo
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0821
eV/atom
Formation energy
0.0393
eV/atom
Corrected total energy
-57.9254
eV
Raw total energy
-57.9254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4686
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB6_5_spg139

Decomposition

Ti3Mo2 Ti

Computed at

2024-03-08 15:47:46.095071

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: agm010147673).

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 agm010147673
data_agm010147673
_cell_length_a     12.27989
_cell_length_b     12.27989
_cell_length_c     12.27989
_cell_angle_alpha  165.32418
_cell_angle_beta   165.32418
_cell_angle_gamma  20.81228
_cell_volume       118.84054
_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 0.56259 0.56259 0.00000 1.00000
  Ti2 Ti 0.13868 0.13868 0.00000 1.00000
  Ti3 Ti 0.71268 0.71268 0.00000 1.00000
  Ti4 Ti 0.28732 0.28732 0.00000 1.00000
  Ti5 Ti 0.86132 0.86132 0.00000 1.00000
  Ti6 Ti 0.43741 0.43741 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
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