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TiZnW

Alexandria ALEX

Alex-ID: agm005692992 · Space group: P4/nmm (#129)

Basic Information

Formula
TiZnW
Alex-ID
agm005692992
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
96.04
ų
Cell a
3.1506
Å
Cell b
3.1501
Å
Cell c
9.6769
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiZnW
Ti
2.00 · 33.3%
Zn
2.00 · 33.3%
W
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0932
eV/atom
Formation energy
-0.0588
eV/atom
Corrected total energy
-44.6053
eV
Raw total energy
-44.6053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0926
eV
DOS at Fermi level
3.6997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_260_spg129

Decomposition

TiZn2 TiZn TiW4

Computed at

2023-06-19 13:23:11.503255

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: agm005692992).

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 agm005692992
data_agm005692992
_cell_length_a     3.15056
_cell_length_b     3.15010
_cell_length_c     9.67689
_cell_angle_alpha  89.99749
_cell_angle_beta   90.00359
_cell_angle_gamma  89.99990
_cell_volume       96.03904
_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 0.87237 0.29108 0.51152 1.00000
  Ti2 Ti 0.37249 0.79115 0.00078 1.00000
  Zn1 Zn 0.87246 0.29112 0.18233 1.00000
  Zn2 Zn 0.37240 0.79111 0.32998 1.00000
  W1 W 0.87247 0.29112 0.83673 1.00000
  W2 W 0.37238 0.79111 0.67557 1.00000
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