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Ti3Mo5

Alexandria ALEX

Alex-ID: agm008906952 · Space group: Immm (#71)

Basic Information

Formula
Ti3Mo5
Alex-ID
agm008906952
Elements
2
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
126.74
ų
Cell a
9.2447
Å
Cell b
9.2447
Å
Cell c
9.2447
Å
α angle
160.31
°
β angle
151.54
°
γ angle
34.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Mo5
Ti
3.00 · 37.5%
Mo
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
-0.1149
eV/atom
Corrected total energy
-78.7599
eV
Raw total energy
-78.7599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0390
eV
DOS at Fermi level
10.3720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_25_spg38

Decomposition

Ti2Mo3 TiMo2

Computed at

2024-03-08 12:01:06.864712

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: agm008906952).

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 agm008906952
data_agm008906952
_cell_length_a     9.24466
_cell_length_b     9.24466
_cell_length_c     9.24466
_cell_angle_alpha  160.31185
_cell_angle_beta   151.53547
_cell_angle_gamma  34.84983
_cell_volume       126.74218
_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 0.87737 0.87737 0.00000 1.00000
  Ti2 Ti 0.50000 0.00000 0.50000 1.00000
  Ti3 Ti 0.12263 0.12263 0.00000 1.00000
  Mo1 Mo 0.74660 0.24660 0.50000 1.00000
  Mo2 Mo 0.25340 0.75340 0.50000 1.00000
  Mo3 Mo 0.37251 0.37251 0.00000 1.00000
  Mo4 Mo 0.62749 0.62749 0.00000 1.00000
  Mo5 Mo 0.00000 0.50000 0.50000 1.00000
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