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Hf3(ZrTi)4

Alexandria ALEX

Alex-ID: agm009833799 · Space group: Cmmm (#65)

Basic Information

Formula
Hf3(ZrTi)4
Alex-ID
agm009833799
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
229.72
ų
Cell a
15.8355
Å
Cell b
15.8355
Å
Cell c
3.0738
Å
α angle
89.98
°
β angle
89.98
°
γ angle
17.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3(ZrTi)4
Hf
3.00 · 27.3%
Zr
4.00 · 36.4%
Ti
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
0.0601
eV/atom
Corrected total energy
-94.9713
eV
Raw total energy
-94.9713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
11.3531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

HfZr2 Ti HfTi2

Computed at

2024-04-20 15:17:40.344400

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: agm009833799).

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 agm009833799
data_agm009833799
_cell_length_a     15.83553
_cell_length_b     15.83553
_cell_length_c     3.07384
_cell_angle_alpha  89.98003
_cell_angle_beta   89.98003
_cell_angle_gamma  17.33861
_cell_volume       229.71510
_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 0.36155 0.36155 0.49989 1.00000
  Hf2 Hf 0.63845 0.63845 0.50011 1.00000
  Hf3 Hf 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.45062 0.45062 0.99925 1.00000
  Zr2 Zr 0.54938 0.54938 0.00075 1.00000
  Zr3 Zr 0.18501 0.18501 0.00010 1.00000
  Zr4 Zr 0.81499 0.81499 0.99990 1.00000
  Ti1 Ti 0.90544 0.90544 0.49945 1.00000
  Ti2 Ti 0.72949 0.72949 0.50010 1.00000
  Ti3 Ti 0.27051 0.27051 0.49990 1.00000
  Ti4 Ti 0.09456 0.09456 0.50055 1.00000
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