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Pr3(Ga2Sn)2

Alexandria ALEX

Alex-ID: agm005604563 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(Ga2Sn)2
Alex-ID
agm005604563
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.60
ų
Cell a
4.4233
Å
Cell b
6.2828
Å
Cell c
8.8602
Å
α angle
99.84
°
β angle
90.00
°
γ angle
110.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(Ga2Sn)2
Pr
3.00 · 33.3%
Ga
4.00 · 44.4%
Sn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.6628
eV/atom
Corrected total energy
-40.4397
eV
Raw total energy
-40.4397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_277_spg12

Decomposition

PrSn2 PrGa2

Computed at

2023-06-27 02:04:06.756910

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: agm005604563).

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 agm005604563
data_agm005604563
_cell_length_a     4.42325
_cell_length_b     6.28276
_cell_length_c     8.86018
_cell_angle_alpha  99.83652
_cell_angle_beta   90.00001
_cell_angle_gamma  110.61060
_cell_volume       226.59516
_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 0.66397 0.32794 0.67061 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.33603 0.67206 0.32939 1.00000
  Ga1 Ga 0.70341 0.40683 0.02327 1.00000
  Ga2 Ga 0.29659 0.59317 0.97673 1.00000
  Ga3 Ga 0.98123 0.96246 0.63568 1.00000
  Ga4 Ga 0.01877 0.03754 0.36432 1.00000
  Sn1 Sn 0.62929 0.25858 0.29406 1.00000
  Sn2 Sn 0.37071 0.74142 0.70594 1.00000
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