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Hf3Zr3Pt4

Alexandria ALEX

Alex-ID: agm005684289 · Space group: Pm (#6)

Basic Information

Formula
Hf3Zr3Pt4
Alex-ID
agm005684289
Elements
3
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
201.95
ų
Cell a
4.1936
Å
Cell b
6.6378
Å
Cell c
7.2578
Å
α angle
88.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Zr3Pt4
Hf
3.00 · 30.0%
Zr
3.00 · 30.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0930
eV/atom
Formation energy
-0.8166
eV/atom
Corrected total energy
-88.0228
eV
Raw total energy
-88.0228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
10.3305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

HfZrPt Zr2Pt HfPt

Computed at

2023-06-29 09:36:18.655838

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: agm005684289).

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 agm005684289
data_agm005684289
_cell_length_a     4.19359
_cell_length_b     6.63780
_cell_length_c     7.25782
_cell_angle_alpha  88.38549
_cell_angle_beta   89.99991
_cell_angle_gamma  90.00004
_cell_volume       201.95019
_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 1.00000 0.50462 0.99858 1.00000
  Hf2 Hf 1.00000 0.99697 0.49777 1.00000
  Hf3 Hf 0.50000 0.17222 0.82994 1.00000
  Zr1 Zr 0.50000 0.82808 0.17135 1.00000
  Zr2 Zr 0.50000 0.32736 0.33039 1.00000
  Zr3 Zr 0.50000 0.66849 0.67123 1.00000
  Pt1 Pt 1.00000 0.62949 0.35872 1.00000
  Pt2 Pt 0.00000 0.35968 0.64650 1.00000
  Pt3 Pt 1.00000 0.87867 0.85613 1.00000
  Pt4 Pt 1.00000 0.13442 0.13939 1.00000
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