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HfCrPt6

Alexandria ALEX

Alex-ID: agm005756691 · Space group: P4/mmm (#123)

Basic Information

Formula
HfCrPt6
Alex-ID
agm005756691
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
126.27
ų
Cell a
3.9794
Å
Cell b
3.9794
Å
Cell c
7.9739
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCrPt6
Hf
1.00 · 12.5%
Cr
1.00 · 12.5%
Pt
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-0.6434
eV/atom
Corrected total energy
-61.2522
eV
Raw total energy
-61.2522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7161
Total magnetisation
3.0692
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

CrPt3 HfPt3

Computed at

2023-07-24 18:39:41.441281

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: agm005756691).

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 agm005756691
data_agm005756691
_cell_length_a     3.97939
_cell_length_b     3.97939
_cell_length_c     7.97395
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       126.27210
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
  Pt3 Pt 0.50000 0.00000 0.25323 1.00000
  Pt4 Pt 0.50000 0.00000 0.74677 1.00000
  Pt5 Pt 0.00000 0.50000 0.25323 1.00000
  Pt6 Pt 0.00000 0.50000 0.74677 1.00000
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