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Ti2Mo2Os

Alexandria ALEX

Alex-ID: agm014476433 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti2Mo2Os
Alex-ID
agm014476433
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
76.93
ų
Cell a
8.2129
Å
Cell b
8.2129
Å
Cell c
8.2129
Å
α angle
158.11
°
β angle
158.11
°
γ angle
31.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Mo2Os
Ti
2.00 · 40.0%
Mo
2.00 · 40.0%
Os
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4145
eV/atom
Corrected total energy
-50.7542
eV
Raw total energy
-50.7542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0720
eV
DOS at Fermi level
2.6839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_27_spg139

Decomposition

Ti2Mo2Os

Computed at

2025-02-03 08:25:03

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: agm014476433).

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 agm014476433
data_agm014476433
_cell_length_a     8.21290
_cell_length_b     8.21290
_cell_length_c     8.21290
_cell_angle_alpha  158.11225
_cell_angle_beta   158.11225
_cell_angle_gamma  31.14824
_cell_volume       76.93293
_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 0.59687 0.59687 0.00000 1.00000
  Ti2 Ti 0.40313 0.40313 0.00000 1.00000
  Mo1 Mo 0.79741 0.79741 0.00000 1.00000
  Mo2 Mo 0.20259 0.20259 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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