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HfScPt2

Alexandria ALEX

Alex-ID: agm005688724 · Space group: Cmcm (#63)

Basic Information

Formula
HfScPt2
Alex-ID
agm005688724
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
147.76
ų
Cell a
3.3283
Å
Cell b
4.4714
Å
Cell c
10.0715
Å
α angle
89.99
°
β angle
99.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfScPt2
Hf
2.00 · 25.0%
Sc
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-1.1424
eV/atom
Corrected total energy
-66.0610
eV
Raw total energy
-66.0610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.7271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3898_spg63

Decomposition

ScPt HfPt

Computed at

2023-07-13 11:06:09.667723

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: agm005688724).

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 agm005688724
data_agm005688724
_cell_length_a     3.32835
_cell_length_b     4.47138
_cell_length_c     10.07150
_cell_angle_alpha  89.99410
_cell_angle_beta   99.66017
_cell_angle_gamma  89.99993
_cell_volume       147.76171
_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 0.30651 0.24997 0.61429 1.00000
  Hf2 Hf 0.69349 0.75001 0.38571 1.00000
  Sc1 Sc 0.55474 0.25004 0.11262 1.00000
  Sc2 Sc 0.44526 0.74995 0.88738 1.00000
  Pt1 Pt 0.82904 0.74996 0.65804 1.00000
  Pt2 Pt 0.17096 0.25003 0.34196 1.00000
  Pt3 Pt 0.07064 0.75007 0.14402 1.00000
  Pt4 Pt 0.92936 0.24991 0.85598 1.00000
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