Navigation

HEAS Data Platform · Materials Science Database

Ca(PrSn)3

Alexandria ALEX

Alex-ID: agm003544643 · Space group: C2/m (#12)

Basic Information

Formula
Ca(PrSn)3
Alex-ID
agm003544643
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
482.63
ų
Cell a
8.0806
Å
Cell b
8.0806
Å
Cell c
7.9097
Å
α angle
88.19
°
β angle
88.19
°
γ angle
110.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(PrSn)3
Ca
2.00 · 14.3%
Pr
6.00 · 42.9%
Sn
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2934
eV/atom
Formation energy
-0.4481
eV/atom
Corrected total energy
-62.9976
eV
Raw total energy
-62.9976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
5.7570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_316_spg12

Decomposition

Ca(PrSn)2 PrSn

Computed at

2022-03-23 08:49:28.359678

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: agm003544643).

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 agm003544643
data_agm003544643
_cell_length_a     8.08056
_cell_length_b     8.08056
_cell_length_c     7.90970
_cell_angle_alpha  88.19119
_cell_angle_beta   88.19119
_cell_angle_gamma  110.62200
_cell_volume       482.63012
_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
  Ca1 Ca 0.71496 0.71496 0.89855 1.00000
  Ca2 Ca 0.28504 0.28504 0.10145 1.00000
  Pr1 Pr 0.62979 0.62979 0.36142 1.00000
  Pr2 Pr 0.14774 0.85226 0.50000 1.00000
  Pr3 Pr 0.85226 0.14774 0.50000 1.00000
  Pr4 Pr 0.22347 0.77653 0.00000 1.00000
  Pr5 Pr 0.77653 0.22347 0.00000 1.00000
  Pr6 Pr 0.37021 0.37021 0.63858 1.00000
  Sn1 Sn 0.93914 0.93914 0.18218 1.00000
  Sn2 Sn 0.85032 0.49470 0.67089 1.00000
  Sn3 Sn 0.49470 0.85032 0.67089 1.00000
  Sn4 Sn 0.14968 0.50530 0.32911 1.00000
  Sn5 Sn 0.50530 0.14968 0.32911 1.00000
  Sn6 Sn 0.06086 0.06086 0.81782 1.00000
Get direct link