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Ti6Mo5Os

Alexandria ALEX

Alex-ID: agm006136284 · Space group: Cmmm (#65)

Basic Information

Formula
Ti6Mo5Os
Alex-ID
agm006136284
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
187.52
ų
Cell a
4.4450
Å
Cell b
6.3271
Å
Cell c
7.0307
Å
α angle
90.00
°
β angle
108.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6Mo5Os
Mo
5.00 · 41.7%
Os
1.00 · 8.3%
Ti
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0776
eV/atom
Formation energy
-0.1721
eV/atom
Corrected total energy
-114.8199
eV
Raw total energy
-114.8199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.1270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Ti2Mo3 Ti2Mo2Os Ti4Os

Computed at

2023-09-10 19:02:31.862377

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: agm006136284).

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 agm006136284
data_agm006136284
_cell_length_a     4.44505
_cell_length_b     6.32708
_cell_length_c     7.03071
_cell_angle_alpha  89.99987
_cell_angle_beta   108.49104
_cell_angle_gamma  89.99994
_cell_volume       187.52464
_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
  Mo1 Mo 0.66684 0.50000 0.33391 1.00000
  Mo2 Mo 0.33101 0.00000 0.66203 1.00000
  Mo3 Mo 0.00000 0.50000 0.00000 1.00000
  Mo4 Mo 0.66899 1.00000 0.33797 1.00000
  Mo5 Mo 0.33316 0.50000 0.66609 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.83611 0.75238 0.67194 1.00000
  Ti2 Ti 0.83611 0.24762 0.67194 1.00000
  Ti3 Ti 0.50000 0.24570 1.00000 1.00000
  Ti4 Ti 0.50000 0.75430 0.00000 1.00000
  Ti5 Ti 0.16389 0.75238 0.32806 1.00000
  Ti6 Ti 0.16389 0.24762 0.32806 1.00000
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