Navigation

HEAS Data Platform · Materials Science Database

Ti(MoW)2

Alexandria ALEX

Alex-ID: agm003393229 · Space group: Immm (#71)

Basic Information

Formula
Ti(MoW)2
Alex-ID
agm003393229
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
85.95
ų
Cell a
4.5888
Å
Cell b
4.9213
Å
Cell c
4.9213
Å
α angle
70.27
°
β angle
62.21
°
γ angle
62.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(MoW)2
Ti
1.00 · 20.0%
Mo
2.00 · 40.0%
W
2.00 · 40.0%

Energy & Stability

Energy above hull
0.6742
eV/atom
Formation energy
0.5179
eV/atom
Corrected total energy
-52.8739
eV
Raw total energy
-52.8739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0638
eV
DOS at Fermi level
3.7305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2018_spg12

Decomposition

Ti(MoW)2

Computed at

2022-02-12 01:45:23.669429

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: agm003393229).

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 agm003393229
data_agm003393229
_cell_length_a     4.58877
_cell_length_b     4.92132
_cell_length_c     4.92132
_cell_angle_alpha  70.26922
_cell_angle_beta   62.21123
_cell_angle_gamma  62.21123
_cell_volume       85.94838
_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 0.50000 0.73180 0.26820 1.00000
  Mo2 Mo 0.50000 0.26820 0.73180 1.00000
  W1 W 0.19634 0.30366 0.30366 1.00000
  W2 W 0.80366 0.69634 0.69634 1.00000
Get direct link