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TiMo8W3

Alexandria ALEX

Alex-ID: agm005962942 · Space group: P-3m1 (#164)

Basic Information

Formula
TiMo8W3
Alex-ID
agm005962942
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
198.82
ų
Cell a
5.1622
Å
Cell b
5.1622
Å
Cell c
8.6150
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiMo8W3
Ti
1.00 · 8.3%
Mo
8.00 · 66.7%
W
3.00 · 25.0%

Energy & Stability

Energy above hull
0.4437
eV/atom
Formation energy
0.3471
eV/atom
Corrected total energy
-129.2376
eV
Raw total energy
-129.2376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_30_spg156

Decomposition

TiMo6W Ti(MoW)4 Mo4W

Computed at

2023-09-12 22:27:37

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: agm005962942).

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 agm005962942
data_agm005962942
_cell_length_a     5.16217
_cell_length_b     5.16217
_cell_length_c     8.61499
_cell_angle_alpha  89.99940
_cell_angle_beta   90.00098
_cell_angle_gamma  119.99997
_cell_volume       198.81562
_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 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.33333 0.66666 0.94516 1.00000
  Mo2 Mo 0.16975 0.33932 0.24688 1.00000
  Mo3 Mo 0.66068 0.83042 0.24687 1.00000
  Mo4 Mo 0.66667 0.33333 0.05484 1.00000
  Mo5 Mo 0.33932 0.16958 0.75313 1.00000
  Mo6 Mo 0.83025 0.66068 0.75312 1.00000
  Mo7 Mo 0.83042 0.16975 0.75312 1.00000
  Mo8 Mo 0.16958 0.83025 0.24688 1.00000
  W1 W 0.00000 0.00000 0.50000 1.00000
  W2 W 0.66667 0.33333 0.46707 1.00000
  W3 W 0.33333 0.66667 0.53293 1.00000
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