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Ti5Mo3

Alexandria ALEX

Alex-ID: agm007928201 · Space group: Cmmm (#65)

Basic Information

Formula
Ti5Mo3
Alex-ID
agm007928201
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
129.59
ų
Cell a
5.5392
Å
Cell b
5.5392
Å
Cell c
4.4002
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Mo3
Ti
5.00 · 62.5%
Mo
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-0.0579
eV/atom
Corrected total energy
-72.4311
eV
Raw total energy
-72.4311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
11.3775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_89_spg12

Decomposition

Ti3Mo2 Ti

Computed at

2024-03-19 02:48:33

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: agm007928201).

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 agm007928201
data_agm007928201
_cell_length_a     5.53924
_cell_length_b     5.53924
_cell_length_c     4.40019
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.29840
_cell_volume       129.58618
_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 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  Ti3 Ti 0.50000 0.00000 0.50000 1.00000
  Ti4 Ti 0.21924 0.21924 0.00000 1.00000
  Ti5 Ti 0.78076 0.78076 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  Mo2 Mo 0.27344 0.72656 0.00000 1.00000
  Mo3 Mo 0.72656 0.27344 0.00000 1.00000
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