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Y(HfSn)2

Alexandria ALEX

Alex-ID: agm003028131 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Y(HfSn)2
Alex-ID
agm003028131
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
241.05
ų
Cell a
8.6604
Å
Cell b
8.6604
Å
Cell c
3.2138
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(HfSn)2
Y
2.00 · 20.0%
Hf
4.00 · 40.0%
Sn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3279
eV/atom
Formation energy
-0.2095
eV/atom
Corrected total energy
-70.8461
eV
Raw total energy
-70.8461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
6.6418
Total magnetisation
0.4106
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Y4Hf2Sn5 Hf5Sn3 YHf2Sn

Computed at

2017-11-10 17:20:49

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: agm003028131).

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 agm003028131
data_agm003028131
_cell_length_a     8.66041
_cell_length_b     8.66041
_cell_length_c     3.21384
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.04651
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.37870 0.87870 0.00000 1.00000
  Hf2 Hf 0.87870 0.62130 0.00000 1.00000
  Hf3 Hf 0.62130 0.12130 0.00000 1.00000
  Hf4 Hf 0.12130 0.37870 0.00000 1.00000
  Sn1 Sn 0.17401 0.67401 0.50000 1.00000
  Sn2 Sn 0.67401 0.82599 0.50000 1.00000
  Sn3 Sn 0.82599 0.32599 0.50000 1.00000
  Sn4 Sn 0.32599 0.17401 0.50000 1.00000
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