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HfZr(SnPt)2

Alexandria ALEX

Alex-ID: agm012848060 · Space group: R3m (#160)

Basic Information

Formula
HfZr(SnPt)2
Alex-ID
agm012848060
Elements
4
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
130.65
ų
Cell a
7.8322
Å
Cell b
7.8322
Å
Cell c
7.8322
Å
α angle
33.54
°
β angle
33.54
°
γ angle
33.54
°

Composition

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

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0101
eV/atom
Corrected total energy
-44.6496
eV
Raw total energy
-44.6496
eV

Electronic Structure

Indirect band gap
0.9226
eV
Direct band gap
1.4004
eV
DOS at Fermi level
-0.0101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_471_spg160

Decomposition

HfZr(SnPt)2

Computed at

2025-04-14 00:58:57

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: agm012848060).

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 agm012848060
data_agm012848060
_cell_length_a     7.83218
_cell_length_b     7.83218
_cell_length_c     7.83218
_cell_angle_alpha  33.54158
_cell_angle_beta   33.54158
_cell_angle_gamma  33.54158
_cell_volume       130.65028
_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 0.50004 0.50004 0.50004 1.00000
  Zr1 Zr 0.00003 0.00003 0.00003 1.00000
  Sn1 Sn 0.75005 0.75005 0.75005 1.00000
  Sn2 Sn 0.24992 0.24992 0.24992 1.00000
  Pt1 Pt 0.12589 0.12589 0.12589 1.00000
  Pt2 Pt 0.62407 0.62407 0.62407 1.00000
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