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Pr3Ag2Sn

Alexandria ALEX

Alex-ID: agm005795366 · Space group: Cmmm (#65)

Basic Information

Formula
Pr3Ag2Sn
Alex-ID
agm005795366
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
168.69
ų
Cell a
3.8390
Å
Cell b
5.3890
Å
Cell c
8.5875
Å
α angle
108.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Ag2Sn
Pr
3.00 · 50.0%
Ag
2.00 · 33.3%
Sn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
-0.3941
eV/atom
Corrected total energy
-26.4220
eV
Raw total energy
-26.4220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
6.7442
Total magnetisation
0.7462
μB

Additional Information

Prototype ID

AB2C3_570_spg65

Decomposition

Pr5AgSn3 PrAg PrAg2

Computed at

2023-08-07 02:15:01.786265

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: agm005795366).

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 agm005795366
data_agm005795366
_cell_length_a     3.83901
_cell_length_b     5.38905
_cell_length_c     8.58746
_cell_angle_alpha  108.28685
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00000
_cell_volume       168.69008
_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 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.83195 0.66391 1.00000
  Pr3 Pr 0.50000 0.16805 0.33609 1.00000
  Ag1 Ag 0.00000 0.32942 0.65884 1.00000
  Ag2 Ag 1.00000 0.67058 0.34116 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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