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TiW4

Alexandria ALEX

Alex-ID: agm034345951 · Space group: Cmcm (#63)

Basic Information

Formula
TiW4
Alex-ID
agm034345951
Elements
2
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
160.70
ų
Cell a
11.3616
Å
Cell b
11.3616
Å
Cell c
4.5071
Å
α angle
90.00
°
β angle
90.00
°
γ angle
163.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiW4
Ti
2.00 · 20.0%
W
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-0.0637
eV/atom
Corrected total energy
-120.0526
eV
Raw total energy
-120.0526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0703
eV
DOS at Fermi level
6.2165
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4_8_spg55

Decomposition

TiW4

Computed at

2025-03-02 04:57:04

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: agm034345951).

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 agm034345951
data_agm034345951
_cell_length_a     11.36161
_cell_length_b     11.36161
_cell_length_c     4.50709
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  163.96585
_cell_volume       160.70002
_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 0.85026 0.14974 0.25000 1.00000
  Ti2 Ti 0.14974 0.85026 0.75000 1.00000
  W1 W 0.65010 0.34990 0.25000 1.00000
  W2 W 0.34990 0.65010 0.75000 1.00000
  W3 W 0.45101 0.54899 0.25000 1.00000
  W4 W 0.54899 0.45101 0.75000 1.00000
  W5 W 0.05025 0.94975 0.25000 1.00000
  W6 W 0.94975 0.05025 0.75000 1.00000
  W7 W 0.24789 0.75211 0.25000 1.00000
  W8 W 0.75211 0.24789 0.75000 1.00000
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