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Hf4ZrTi

Alexandria ALEX

Alex-ID: agm003753243 · Space group: C2/c (#15)

Basic Information

Formula
Hf4ZrTi
Alex-ID
agm003753243
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
263.23
ų
Cell a
5.6963
Å
Cell b
7.7852
Å
Cell c
7.4896
Å
α angle
111.92
°
β angle
100.37
°
γ angle
112.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4ZrTi
Hf
8.00 · 66.7%
Zr
2.00 · 16.7%
Ti
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0842
eV/atom
Formation energy
0.0765
eV/atom
Corrected total energy
-111.5954
eV
Raw total energy
-111.5954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
14.7852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1422_spg15

Decomposition

HfZr2 Hf HfTi2

Computed at

2022-04-19 08:03:56.221095

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: agm003753243).

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 agm003753243
data_agm003753243
_cell_length_a     5.69630
_cell_length_b     7.78521
_cell_length_c     7.48955
_cell_angle_alpha  111.91605
_cell_angle_beta   100.37405
_cell_angle_gamma  112.65694
_cell_volume       263.22648
_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 0.04117 0.18467 0.77942 1.00000
  Hf2 Hf 0.75997 0.71327 0.61671 1.00000
  Hf3 Hf 0.23825 0.59475 0.77942 1.00000
  Hf4 Hf 0.35674 0.90344 0.61671 1.00000
  Hf5 Hf 0.64326 0.09656 0.38329 1.00000
  Hf6 Hf 0.76175 0.40525 0.22058 1.00000
  Hf7 Hf 0.24003 0.28673 0.38329 1.00000
  Hf8 Hf 0.95883 0.81533 0.22058 1.00000
  Zr1 Zr 0.34655 0.59655 0.19309 1.00000
  Zr2 Zr 0.65345 0.40345 0.80691 1.00000
  Ti1 Ti 0.24753 0.99753 0.99506 1.00000
  Ti2 Ti 0.75247 0.00247 0.00494 1.00000
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