Navigation

HEAS Data Platform · Materials Science Database

TiMo7

Alexandria ALEX

Alex-ID: agm010131357 · Space group: Cmmm (#65)

Basic Information

Formula
TiMo7
Alex-ID
agm010131357
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
126.12
ų
Cell a
5.4723
Å
Cell b
5.4723
Å
Cell c
4.4687
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiMo7
Ti
1.00 · 12.5%
Mo
7.00 · 87.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1183
eV/atom
Corrected total energy
-84.6588
eV
Raw total energy
-84.6588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
1.9926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_75_spg187

Decomposition

TiMo7

Computed at

2024-04-24 15:25:31.285395

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: agm010131357).

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 agm010131357
data_agm010131357
_cell_length_a     5.47226
_cell_length_b     5.47226
_cell_length_c     4.46872
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.52726
_cell_volume       126.12190
_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 0.00000 1.00000
  Mo1 Mo 0.25201 0.74799 0.50000 1.00000
  Mo2 Mo 0.00000 0.50000 0.00000 1.00000
  Mo3 Mo 0.74799 0.25201 0.50000 1.00000
  Mo4 Mo 0.50000 0.00000 0.00000 1.00000
  Mo5 Mo 0.24965 0.24965 0.50000 1.00000
  Mo6 Mo 0.00000 0.00000 0.00000 1.00000
  Mo7 Mo 0.75035 0.75035 0.50000 1.00000
Get direct link