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Pr3(AgSn2)2

Alexandria ALEX

Alex-ID: agm003338643 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(AgSn2)2
Alex-ID
agm003338643
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.36
ų
Cell a
4.7603
Å
Cell b
6.3324
Å
Cell c
9.1566
Å
α angle
107.23
°
β angle
90.00
°
γ angle
112.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(AgSn2)2
Pr
3.00 · 33.3%
Ag
2.00 · 22.2%
Sn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-0.6010
eV/atom
Corrected total energy
-41.4748
eV
Raw total energy
-41.4748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

Pr3(AgSn)4 Pr3Sn4

Computed at

2022-01-26 22:46:11.942717

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: agm003338643).

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 agm003338643
data_agm003338643
_cell_length_a     4.76031
_cell_length_b     6.33243
_cell_length_c     9.15660
_cell_angle_alpha  107.22897
_cell_angle_beta   90.00000
_cell_angle_gamma  112.07792
_cell_volume       242.36230
_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 0.63538 0.27077 0.69003 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.36462 0.72923 0.30997 1.00000
  Ag1 Ag 0.68603 0.37206 0.36408 1.00000
  Ag2 Ag 0.31397 0.62794 0.63592 1.00000
  Sn1 Sn 0.70449 0.40897 0.06662 1.00000
  Sn2 Sn 0.29551 0.59103 0.93338 1.00000
  Sn3 Sn 0.92849 0.85698 0.61008 1.00000
  Sn4 Sn 0.07151 0.14302 0.38992 1.00000
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