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HfZrPt2

Alexandria ALEX

Alex-ID: agm005688766 · Space group: P2/c (#13)

Basic Information

Formula
HfZrPt2
Alex-ID
agm005688766
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
312.12
ų
Cell a
5.4756
Å
Cell b
5.4766
Å
Cell c
10.7642
Å
α angle
90.00
°
β angle
104.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZrPt2
Hf
4.00 · 25.0%
Zr
4.00 · 25.0%
Pt
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
-1.0229
eV/atom
Corrected total energy
-139.0774
eV
Raw total energy
-139.0774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
12.2765
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7718_spg13

Decomposition

HfZrPt2

Computed at

2023-07-13 19:02:22.523549

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: agm005688766).

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 agm005688766
data_agm005688766
_cell_length_a     5.47561
_cell_length_b     5.47656
_cell_length_c     10.76423
_cell_angle_alpha  90.00000
_cell_angle_beta   104.77556
_cell_angle_gamma  90.00000
_cell_volume       312.11821
_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 0.55371 0.87514 0.35638 1.00000
  Hf2 Hf 0.44629 0.12486 0.64362 1.00000
  Hf3 Hf 0.94629 0.87514 0.14362 1.00000
  Hf4 Hf 0.05371 0.12486 0.85638 1.00000
  Zr1 Zr 0.94704 0.62462 0.64304 1.00000
  Zr2 Zr 0.05296 0.37538 0.35696 1.00000
  Zr3 Zr 0.55296 0.62462 0.85696 1.00000
  Zr4 Zr 0.44704 0.37538 0.14304 1.00000
  Pt1 Pt 0.92376 0.37358 0.09571 1.00000
  Pt2 Pt 0.07624 0.62642 0.90429 1.00000
  Pt3 Pt 0.57624 0.37358 0.40429 1.00000
  Pt4 Pt 0.42376 0.62642 0.59571 1.00000
  Pt5 Pt 0.57740 0.12308 0.90249 1.00000
  Pt6 Pt 0.42260 0.87692 0.09751 1.00000
  Pt7 Pt 0.92260 0.12308 0.59751 1.00000
  Pt8 Pt 0.07740 0.87692 0.40249 1.00000
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