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Ti2Mo5W4

Alexandria ALEX

Alex-ID: agm005676203 · Space group: P-1 (#2)

Basic Information

Formula
Ti2Mo5W4
Alex-ID
agm005676203
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
177.08
ų
Cell a
2.7360
Å
Cell b
6.9601
Å
Cell c
9.5790
Å
α angle
94.13
°
β angle
78.74
°
γ angle
97.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Mo5W4
Ti
2.00 · 18.2%
Mo
5.00 · 45.5%
W
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1743
eV/atom
Formation energy
0.0267
eV/atom
Corrected total energy
-121.4645
eV
Raw total energy
-121.4645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
9.6269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_525_spg12

Decomposition

Ti(MoW)4 Ti(MoW)2 TiMo5

Computed at

2023-06-22 17:45:47.039757

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: agm005676203).

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 agm005676203
data_agm005676203
_cell_length_a     2.73602
_cell_length_b     6.96008
_cell_length_c     9.57903
_cell_angle_alpha  94.12506
_cell_angle_beta   78.73991
_cell_angle_gamma  97.73409
_cell_volume       177.07848
_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 0.51191 0.27050 0.81604 1.00000
  Ti2 Ti 0.48809 0.72950 0.18396 1.00000
  Mo1 Mo 0.08660 0.54370 0.63563 1.00000
  Mo2 Mo 0.91340 0.45630 0.36437 1.00000
  Mo3 Mo 0.83690 0.90706 0.72275 1.00000
  Mo4 Mo 0.50000 0.00000 0.00000 1.00000
  Mo5 Mo 0.16310 0.09294 0.27725 1.00000
  W1 W 0.35656 0.18279 0.54409 1.00000
  W2 W 0.23332 0.63261 0.90769 1.00000
  W3 W 0.64344 0.81721 0.45591 1.00000
  W4 W 0.76668 0.36739 0.09231 1.00000
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