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HfIn(SnPt)2

Alexandria ALEX

Alex-ID: agm012398874 · Space group: R3m (#160)

Basic Information

Formula
HfIn(SnPt)2
Alex-ID
agm012398874
Elements
4
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
133.51
ų
Cell a
4.5232
Å
Cell b
4.5232
Å
Cell c
7.9764
Å
α angle
73.56
°
β angle
106.44
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfIn(SnPt)2
Hf
1.00 · 16.7%
In
1.00 · 16.7%
Sn
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-0.6640
eV/atom
Corrected total energy
-36.8886
eV
Raw total energy
-36.8886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_471_spg160

Decomposition

InSnPt HfSnPt

Computed at

2025-04-15 00:56:49

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: agm012398874).

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 agm012398874
data_agm012398874
_cell_length_a     4.52325
_cell_length_b     4.52325
_cell_length_c     7.97640
_cell_angle_alpha  73.56123
_cell_angle_beta   106.43877
_cell_angle_gamma  120.05042
_cell_volume       133.50879
_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 0.49987 0.50013 0.49758 1.00000
  In1 In 0.00300 0.99700 0.00734 1.00000
  Sn1 Sn 0.75143 0.24857 0.25119 1.00000
  Sn2 Sn 0.25017 0.74983 0.74727 1.00000
  Pt1 Pt 0.12881 0.87119 0.38405 1.00000
  Pt2 Pt 0.62157 0.37843 0.86257 1.00000
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