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HfTiW14

Alexandria ALEX

Alex-ID: agm005807616 · Space group: Cmmm (#65)

Basic Information

Formula
HfTiW14
Alex-ID
agm005807616
Elements
3
Sites
16
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
261.14
ų
Cell a
5.5354
Å
Cell b
5.5354
Å
Cell c
9.0588
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTiW14
Hf
1.00 · 6.3%
Ti
1.00 · 6.3%
W
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
-0.0338
eV/atom
Corrected total energy
-199.7340
eV
Raw total energy
-199.7340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
6.8876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_4_spg38

Decomposition

TiW15 TiW8 HfW2

Computed at

2023-07-19 04:43:10.423560

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: agm005807616).

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 agm005807616
data_agm005807616
_cell_length_a     5.53536
_cell_length_b     5.53536
_cell_length_c     9.05880
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.80891
_cell_volume       261.13934
_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
  Hf1 Hf 0.12496 0.87504 0.50000 1.00000
  Ti1 Ti 0.62499 0.37501 0.50000 1.00000
  W1 W 0.12503 0.87497 0.00000 1.00000
  W2 W 0.62504 0.37496 0.00000 1.00000
  W3 W 0.12501 0.37505 0.50000 1.00000
  W4 W 0.12502 0.37495 0.00000 1.00000
  W5 W 0.62495 0.87499 0.50000 1.00000
  W6 W 0.62505 0.87498 0.00000 1.00000
  W7 W 0.37699 0.12700 0.75553 1.00000
  W8 W 0.37699 0.12700 0.24447 1.00000
  W9 W 0.87300 0.62301 0.75553 1.00000
  W10 W 0.87300 0.62301 0.24447 1.00000
  W11 W 0.37562 0.62438 0.74999 1.00000
  W12 W 0.37562 0.62438 0.25001 1.00000
  W13 W 0.87437 0.12563 0.74998 1.00000
  W14 W 0.87437 0.12563 0.25002 1.00000
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