Navigation

HEAS Data Platform · Materials Science Database

Y2SnHPd

Alexandria ALEX

Alex-ID: agm007624828 · Space group: P2_1/m (#11)

Basic Information

Formula
Y2SnHPd
Alex-ID
agm007624828
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
202.36
ų
Cell a
4.3083
Å
Cell b
6.1794
Å
Cell c
8.4054
Å
α angle
64.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2SnHPd
Y
4.00 · 40.0%
Sn
2.00 · 20.0%
H
2.00 · 20.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1176
eV/atom
Formation energy
-0.7512
eV/atom
Corrected total energy
-58.2348
eV
Raw total energy
-58.2348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

Y2SnPd2 YSnPd YH2 Y5Sn3

Computed at

2024-03-17 01:10:21.934524

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: agm007624828).

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 agm007624828
data_agm007624828
_cell_length_a     4.30829
_cell_length_b     6.17941
_cell_length_c     8.40540
_cell_angle_alpha  64.72859
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.35832
_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 0.25000 0.77106 0.91439 1.00000
  Y2 Y 0.25000 0.27115 0.42579 1.00000
  Y3 Y 0.75000 0.22894 0.08561 1.00000
  Y4 Y 0.75000 0.72885 0.57421 1.00000
  Sn1 Sn 0.75000 0.66194 0.21702 1.00000
  Sn2 Sn 0.25000 0.33806 0.78298 1.00000
  H1 H 0.75000 0.62120 0.87777 1.00000
  H2 H 0.25000 0.37880 0.12223 1.00000
  Pd1 Pd 0.75000 0.13557 0.69415 1.00000
  Pd2 Pd 0.25000 0.86443 0.30585 1.00000
Get direct link