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HfZr3Ti

Alexandria ALEX

Alex-ID: agm005758000 · Space group: Pmma (#51)

Basic Information

Formula
HfZr3Ti
Alex-ID
agm005758000
Elements
3
Sites
10
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
230.21
ų
Cell a
3.1400
Å
Cell b
10.7653
Å
Cell c
8.3853
Å
α angle
90.00
°
β angle
89.91
°
γ angle
54.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZr3Ti
Hf
2.00 · 20.0%
Zr
6.00 · 60.0%
Ti
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2874
eV/atom
Formation energy
0.2753
eV/atom
Corrected total energy
-84.2328
eV
Raw total energy
-84.2328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
13.5392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8985_spg51

Decomposition

HfZr2 Ti Zr

Computed at

2023-07-06 03:51:18.743844

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: agm005758000).

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 agm005758000
data_agm005758000
_cell_length_a     3.14002
_cell_length_b     10.76527
_cell_length_c     8.38525
_cell_angle_alpha  89.99548
_cell_angle_beta   89.91036
_cell_angle_gamma  54.30885
_cell_volume       230.20869
_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 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.14066 0.68198 0.56510 1.00000
  Zr2 Zr 0.85934 0.31802 0.43490 1.00000
  Zr3 Zr 0.86328 0.31857 0.06478 1.00000
  Zr4 Zr 0.13672 0.68143 0.93522 1.00000
  Zr5 Zr 0.16918 0.16573 0.74998 1.00000
  Zr6 Zr 0.83082 0.83427 0.25002 1.00000
  Ti1 Ti 0.09734 0.45200 0.74948 1.00000
  Ti2 Ti 0.90266 0.54800 0.25052 1.00000
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