Navigation

HEAS Data Platform · Materials Science Database

PrAgSn2

Alexandria ALEX

Alex-ID: agm005684412 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
PrAgSn2
Alex-ID
agm005684412
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
204.77
ų
Cell a
4.6528
Å
Cell b
4.6528
Å
Cell c
10.0146
Å
α angle
103.43
°
β angle
103.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrAgSn2
Pr
2.00 · 25.0%
Ag
2.00 · 25.0%
Sn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-0.4845
eV/atom
Corrected total energy
-35.1581
eV
Raw total energy
-35.1581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0513
eV
DOS at Fermi level
2.4627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_173_spg42

Decomposition

Pr3(AgSn)4 Ag3Sn Pr2Sn5

Computed at

2023-07-11 18:14:37.129992

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: agm005684412).

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 agm005684412
data_agm005684412
_cell_length_a     4.65285
_cell_length_b     4.65285
_cell_length_c     10.01455
_cell_angle_alpha  103.43278
_cell_angle_beta   103.43278
_cell_angle_gamma  90.00000
_cell_volume       204.77116
_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 0.12159 0.12159 0.24319 1.00000
  Pr2 Pr 0.87841 0.87841 0.75681 1.00000
  Ag1 Ag 0.75000 0.25000 0.50000 1.00000
  Ag2 Ag 0.25000 0.75000 0.50000 1.00000
  Sn1 Sn 0.34578 0.34578 0.69155 1.00000
  Sn2 Sn 0.65422 0.65422 0.30845 1.00000
  Sn3 Sn 0.50000 0.00000 0.00000 1.00000
  Sn4 Sn 0.00000 0.50000 0.00000 1.00000
Get direct link