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Ti4PdW

Alexandria ALEX

Alex-ID: agm070403395 · Space group: C2/m (#12)

Basic Information

Formula
Ti4PdW
Alex-ID
agm070403395
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
97.12
ų
Cell a
5.2695
Å
Cell b
5.2695
Å
Cell c
6.2914
Å
α angle
72.43
°
β angle
107.57
°
γ angle
144.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4PdW
Ti
4.00 · 66.7%
Pd
1.00 · 16.7%
W
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.2152
eV/atom
Corrected total energy
-51.0170
eV
Raw total energy
-51.0170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
9.0993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_634_spg8

Decomposition

Ti3Pd Ti TiW4

Computed at

2025-04-16 04:54:33

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: agm070403395).

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 agm070403395
data_agm070403395
_cell_length_a     5.26948
_cell_length_b     5.26948
_cell_length_c     6.29139
_cell_angle_alpha  72.43289
_cell_angle_beta   107.56711
_cell_angle_gamma  144.11138
_cell_volume       97.11834
_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 0.33905 0.66095 0.67651 1.00000
  Ti2 Ti 0.33824 0.66176 0.16364 1.00000
  Ti3 Ti 0.66095 0.33905 0.32349 1.00000
  Ti4 Ti 0.66176 0.33824 0.83636 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
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