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HfScPt

Alexandria ALEX

Alex-ID: agm005676535 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
HfScPt
Alex-ID
agm005676535
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
186.67
ų
Cell a
4.5083
Å
Cell b
6.9145
Å
Cell c
6.9145
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfScPt
Hf
3.00 · 33.3%
Sc
3.00 · 33.3%
Pt
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.8462
eV/atom
Corrected total energy
-74.7345
eV
Raw total energy
-74.7345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7463_spg189

Decomposition

Hf3ScPt2 Sc2Pt

Computed at

2023-06-19 12:23:57.778118

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: agm005676535).

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 agm005676535
data_agm005676535
_cell_length_a     4.50827
_cell_length_b     6.91451
_cell_length_c     6.91451
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.66501
_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 1.00000 0.25522 1.00000
  Hf2 Hf 0.00000 0.74478 0.74478 1.00000
  Hf3 Hf 0.00000 0.25522 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.58507 1.00000
  Sc2 Sc 0.50000 0.41493 0.41493 1.00000
  Sc3 Sc 0.50000 0.58507 1.00000 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.66667 0.33333 1.00000
  Pt3 Pt 0.00000 0.33333 0.66667 1.00000
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