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HfMg2ScPt4

Alexandria ALEX

Alex-ID: agm034011802 · Space group: R-3m (#166)

Basic Information

Formula
HfMg2ScPt4
Alex-ID
agm034011802
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
137.40
ų
Cell a
7.9736
Å
Cell b
7.9736
Å
Cell c
7.9736
Å
α angle
33.48
°
β angle
33.48
°
γ angle
33.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfMg2ScPt4
Hf
1.00 · 12.5%
Mg
2.00 · 25.0%
Sc
1.00 · 12.5%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.0294
eV/atom
Corrected total energy
-52.0618
eV
Raw total energy
-52.0618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_367_spg23

Decomposition

MgScPt2 HfMg2Pt3 HfPt

Computed at

2025-02-27 16:31:04

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: agm034011802).

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 agm034011802
data_agm034011802
_cell_length_a     7.97364
_cell_length_b     7.97364
_cell_length_c     7.97364
_cell_angle_alpha  33.47975
_cell_angle_beta   33.47975
_cell_angle_gamma  33.47975
_cell_volume       137.39551
_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 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.25178 0.25178 0.25178 1.00000
  Mg2 Mg 0.74822 0.74822 0.74822 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.62304 0.62304 0.62304 1.00000
  Pt2 Pt 0.12707 0.12707 0.12707 1.00000
  Pt3 Pt 0.87293 0.87293 0.87293 1.00000
  Pt4 Pt 0.37696 0.37696 0.37696 1.00000
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