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HfSc4Pt5

Alexandria ALEX

Alex-ID: agm006111925 · Space group: P4/mmm (#123)

Basic Information

Formula
HfSc4Pt5
Alex-ID
agm006111925
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
180.75
ų
Cell a
3.2535
Å
Cell b
3.2535
Å
Cell c
17.0755
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSc4Pt5
Hf
1.00 · 10.0%
Sc
4.00 · 40.0%
Pt
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
-1.1635
eV/atom
Corrected total energy
-77.3552
eV
Raw total energy
-77.3552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
6.5510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

ScPt HfPt

Computed at

2023-10-18 00:18:19

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: agm006111925).

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 agm006111925
data_agm006111925
_cell_length_a     3.25355
_cell_length_b     3.25355
_cell_length_c     17.07545
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.75343
_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
  Sc1 Sc 0.00000 0.00000 0.20231 1.00000
  Sc2 Sc 0.00000 0.00000 0.40053 1.00000
  Sc3 Sc 0.00000 0.00000 0.59947 1.00000
  Sc4 Sc 0.00000 0.00000 0.79769 1.00000
  Pt1 Pt 0.50000 0.50000 0.09873 1.00000
  Pt2 Pt 0.50000 0.50000 0.30183 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
  Pt4 Pt 0.50000 0.50000 0.69817 1.00000
  Pt5 Pt 0.50000 0.50000 0.90127 1.00000
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