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CaPrSn6

Alexandria ALEX

Alex-ID: agm069465686 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaPrSn6
Alex-ID
agm069465686
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
216.95
ų
Cell a
6.7231
Å
Cell b
6.7231
Å
Cell c
4.7997
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPrSn6
Ca
1.00 · 12.5%
Pr
1.00 · 12.5%
Sn
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4519
eV/atom
Corrected total energy
-34.4181
eV
Raw total energy
-34.4181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

CaPrSn6

Computed at

2024-10-15 19:48:39.453371

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: agm069465686).

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 agm069465686
data_agm069465686
_cell_length_a     6.72308
_cell_length_b     6.72308
_cell_length_c     4.79974
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       216.94740
_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 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  Sn2 Sn 0.50000 0.00000 0.50000 1.00000
  Sn3 Sn 0.24398 0.24398 0.00000 1.00000
  Sn4 Sn 0.75602 0.75602 0.00000 1.00000
  Sn5 Sn 0.75602 0.24398 0.00000 1.00000
  Sn6 Sn 0.24398 0.75602 0.00000 1.00000
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