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HfTaZn

Alexandria ALEX

Alex-ID: agm005683935 · Space group: Aem2 (#39)

Alexandria Database API

Basic Information

Formula
HfTaZn
Alex-ID
agm005683935
Elements
3
Sites
6
Space group
Aem2 (#39)
Crystal system
orthorhombic
Volume
110.69
ų
Cell a
2.9752
Å
Cell b
2.9750
Å
Cell c
12.5786
Å
α angle
90.00
°
β angle
89.99
°
γ angle
96.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTaZn
Hf
2.00 · 33.3%
Ta
2.00 · 33.3%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1479
eV/atom
Formation energy
0.0131
eV/atom
Corrected total energy
-46.0898
eV
Raw total energy
-46.0898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
4.0155
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2434_spg67

Decomposition

Hf3Zn2 Ta HfZn2

Computed at

2023-06-19 13:09:16.871440

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: agm005683935).

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 agm005683935
data_agm005683935
_cell_length_a     2.97517
_cell_length_b     2.97501
_cell_length_c     12.57863
_cell_angle_alpha  90.00108
_cell_angle_beta   89.99467
_cell_angle_gamma  96.18880
_cell_volume       110.68673
_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 0.88864 0.27478 0.48925 1.00000
  Hf2 Hf 0.38855 0.77495 0.02306 1.00000
  Ta1 Ta 0.83838 0.32481 0.84720 1.00000
  Ta2 Ta 0.33840 0.82473 0.66510 1.00000
  Zn1 Zn 0.89016 0.27387 0.19019 1.00000
  Zn2 Zn 0.39045 0.77355 0.32210 1.00000
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