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Ti4Mo5W2

Alexandria ALEX

Alex-ID: agm005677466 · Space group: P-1 (#2)

Basic Information

Formula
Ti4Mo5W2
Alex-ID
agm005677466
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
177.09
ų
Cell a
2.7367
Å
Cell b
6.9471
Å
Cell c
10.6726
Å
α angle
96.08
°
β angle
117.86
°
γ angle
81.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Mo5W2
Ti
4.00 · 36.4%
Mo
5.00 · 45.5%
W
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1423
eV/atom
Formation energy
-0.0069
eV/atom
Corrected total energy
-111.7179
eV
Raw total energy
-111.7179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
11.1848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_401_spg12

Decomposition

Ti2Mo3 Ti2Mo2W3 Ti3Mo2

Computed at

2023-06-22 17:46:42.183123

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: agm005677466).

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 agm005677466
data_agm005677466
_cell_length_a     2.73667
_cell_length_b     6.94709
_cell_length_c     10.67255
_cell_angle_alpha  96.07675
_cell_angle_beta   117.85657
_cell_angle_gamma  81.08114
_cell_volume       177.09367
_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 0.20415 0.18308 0.54667 1.00000
  Ti2 Ti 0.71327 0.64615 0.90592 1.00000
  Ti3 Ti 0.79585 0.81692 0.45333 1.00000
  Ti4 Ti 0.28673 0.35385 0.09408 1.00000
  Mo1 Mo 0.57675 0.54515 0.63368 1.00000
  Mo2 Mo 0.42325 0.45485 0.36632 1.00000
  Mo3 Mo 0.89765 0.91060 0.72094 1.00000
  Mo4 Mo 0.50000 0.00000 0.00000 1.00000
  Mo5 Mo 0.10235 0.08940 0.27906 1.00000
  W1 W 0.30616 0.27833 0.81576 1.00000
  W2 W 0.69384 0.72167 0.18424 1.00000
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