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Pr8MgSn6

Alexandria ALEX

Alex-ID: agm003697367 · Space group: R-3 (#148)

Basic Information

Formula
Pr8MgSn6
Alex-ID
agm003697367
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
514.17
ų
Cell a
9.5479
Å
Cell b
9.5479
Å
Cell c
8.5325
Å
α angle
55.98
°
β angle
55.98
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8MgSn6
Pr
8.00 · 53.3%
Mg
1.00 · 6.7%
Sn
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1602
eV/atom
Formation energy
-0.5438
eV/atom
Corrected total energy
-72.0395
eV
Raw total energy
-72.0395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9639
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Pr4Sn3 Pr5Sn3 PrMgSn

Computed at

2022-04-28 14:20:21.106213

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: agm003697367).

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 agm003697367
data_agm003697367
_cell_length_a     9.54791
_cell_length_b     9.54791
_cell_length_c     8.53247
_cell_angle_alpha  55.97847
_cell_angle_beta   55.97847
_cell_angle_gamma  60.00000
_cell_volume       514.17307
_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 0.61443 0.19938 0.28968 1.00000
  Pr2 Pr 0.80062 0.10349 0.71032 1.00000
  Pr3 Pr 0.10349 0.38557 0.71032 1.00000
  Pr4 Pr 0.66781 0.66781 0.99657 1.00000
  Pr5 Pr 0.33219 0.33219 0.00343 1.00000
  Pr6 Pr 0.89651 0.61443 0.28968 1.00000
  Pr7 Pr 0.19938 0.89651 0.28968 1.00000
  Pr8 Pr 0.38557 0.80062 0.71032 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.43529 0.06756 0.78465 1.00000
  Sn2 Sn 0.93244 0.28751 0.21535 1.00000
  Sn3 Sn 0.28751 0.56471 0.21535 1.00000
  Sn4 Sn 0.71249 0.43529 0.78465 1.00000
  Sn5 Sn 0.06756 0.71249 0.78465 1.00000
  Sn6 Sn 0.56471 0.93244 0.21535 1.00000
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