Navigation

HEAS Data Platform · Materials Science Database

PrY2(AgSn)2

Alexandria ALEX

Alex-ID: agm004547432 · Space group: R-3m (#166)

Basic Information

Formula
PrY2(AgSn)2
Alex-ID
agm004547432
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
182.61
ų
Cell a
4.8995
Å
Cell b
4.8995
Å
Cell c
9.2284
Å
α angle
74.61
°
β angle
74.61
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrY2(AgSn)2
Pr
1.00 · 14.3%
Y
2.00 · 28.6%
Ag
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1644
eV/atom
Formation energy
-0.4537
eV/atom
Corrected total energy
-34.5944
eV
Raw total energy
-34.5944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Pr2Y3Sn4 YAgSn PrAgSn YAg2

Computed at

2022-06-23 02:46:18.042896

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: agm004547432).

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 agm004547432
data_agm004547432
_cell_length_a     4.89950
_cell_length_b     4.89950
_cell_length_c     9.22840
_cell_angle_alpha  74.60586
_cell_angle_beta   74.60586
_cell_angle_gamma  60.00000
_cell_volume       182.61429
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.13454 0.13454 0.59639 1.00000
  Y2 Y 0.86546 0.86546 0.40361 1.00000
  Ag1 Ag 0.56137 0.56137 0.31590 1.00000
  Ag2 Ag 0.43863 0.43863 0.68410 1.00000
  Sn1 Sn 0.73739 0.73739 0.78782 1.00000
  Sn2 Sn 0.26261 0.26261 0.21218 1.00000
Get direct link