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Ti3Re3W

Alexandria ALEX

Alex-ID: agm005989709 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ti3Re3W
Alex-ID
agm005989709
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.27
ų
Cell a
6.0088
Å
Cell b
6.0088
Å
Cell c
6.4262
Å
α angle
89.03
°
β angle
89.03
°
γ angle
96.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Re3W
Ti
6.00 · 42.9%
Re
6.00 · 42.9%
W
2.00 · 14.3%

Energy & Stability

Energy above hull
0.5442
eV/atom
Formation energy
0.1596
eV/atom
Corrected total energy
-145.7302
eV
Raw total energy
-145.7302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
11.6468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_315_spg12

Decomposition

TiReW TiRe

Computed at

2023-08-06 21:20:14.450482

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: agm005989709).

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 agm005989709
data_agm005989709
_cell_length_a     6.00880
_cell_length_b     6.00880
_cell_length_c     6.42616
_cell_angle_alpha  89.02887
_cell_angle_beta   89.02887
_cell_angle_gamma  96.89417
_cell_volume       230.26811
_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 0.00791 0.00791 0.74685 1.00000
  Ti2 Ti 0.48501 0.03126 0.24985 1.00000
  Ti3 Ti 0.03126 0.48501 0.24985 1.00000
  Ti4 Ti 0.51499 0.96874 0.75015 1.00000
  Ti5 Ti 0.96874 0.51499 0.75015 1.00000
  Ti6 Ti 0.99209 0.99209 0.25315 1.00000
  Re1 Re 0.31711 0.31711 0.53650 1.00000
  Re2 Re 0.24239 0.75761 0.50000 1.00000
  Re3 Re 0.75761 0.24239 0.50000 1.00000
  Re4 Re 0.23246 0.76754 1.00000 1.00000
  Re5 Re 0.76754 0.23246 0.00000 1.00000
  Re6 Re 0.68289 0.68289 0.46350 1.00000
  W1 W 0.32925 0.32925 0.92615 1.00000
  W2 W 0.67075 0.67075 0.07385 1.00000
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