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Ti2Re2W3

Alexandria ALEX

Alex-ID: agm009446432 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ti2Re2W3
Alex-ID
agm009446432
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
109.31
ų
Cell a
6.9133
Å
Cell b
6.9133
Å
Cell c
6.9133
Å
α angle
37.40
°
β angle
37.40
°
γ angle
37.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Re2W3
Ti
2.00 · 28.6%
Re
2.00 · 28.6%
W
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.2759
eV/atom
Corrected total energy
-81.4765
eV
Raw total energy
-81.4765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0283
eV
DOS at Fermi level
1.6009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

TiW8 TiReW TiRe2W

Computed at

2025-04-19 09:35:24

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: agm009446432).

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 agm009446432
data_agm009446432
_cell_length_a     6.91332
_cell_length_b     6.91332
_cell_length_c     6.91332
_cell_angle_alpha  37.40270
_cell_angle_beta   37.40270
_cell_angle_gamma  37.40270
_cell_volume       109.30998
_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 0.57372 0.57372 0.57372 1.00000
  Ti2 Ti 0.42628 0.42628 0.42628 1.00000
  Re1 Re 0.71420 0.71420 0.71420 1.00000
  Re2 Re 0.28580 0.28580 0.28580 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.85474 0.85474 0.85474 1.00000
  W3 W 0.14526 0.14526 0.14526 1.00000
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