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HfZn5Pt6

Alexandria ALEX

Alex-ID: agm006136302 · Space group: Cmmm (#65)

Basic Information

Formula
HfZn5Pt6
Alex-ID
agm006136302
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
182.83
ų
Cell a
4.1040
Å
Cell b
7.2858
Å
Cell c
6.4464
Å
α angle
90.00
°
β angle
71.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZn5Pt6
Zn
5.00 · 41.7%
Hf
1.00 · 8.3%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-0.6640
eV/atom
Corrected total energy
-60.8406
eV
Raw total energy
-60.8406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0548
eV
DOS at Fermi level
2.9978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Zn12Pt7 HfPt3 ZnPt

Computed at

2023-09-19 09:24:33.821681

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: agm006136302).

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 agm006136302
data_agm006136302
_cell_length_a     4.10403
_cell_length_b     7.28584
_cell_length_c     6.44644
_cell_angle_alpha  90.00001
_cell_angle_beta   71.52802
_cell_angle_gamma  90.00004
_cell_volume       182.82563
_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
  Zn1 Zn 0.66420 0.50000 0.67183 1.00000
  Zn2 Zn 0.32724 0.00000 0.34574 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.67276 1.00000 0.65426 1.00000
  Zn5 Zn 0.33580 0.50000 0.32817 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.83221 0.74502 0.33552 1.00000
  Pt2 Pt 0.83221 0.25498 0.33552 1.00000
  Pt3 Pt 0.50000 0.25206 0.00000 1.00000
  Pt4 Pt 0.50000 0.74794 1.00000 1.00000
  Pt5 Pt 0.16779 0.74502 0.66448 1.00000
  Pt6 Pt 0.16779 0.25498 0.66448 1.00000
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