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Pr5ErSn5

Alexandria ALEX

Alex-ID: agm003673136 · Space group: C2/m (#12)

Basic Information

Formula
Pr5ErSn5
Alex-ID
agm003673136
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.06
ų
Cell a
6.1989
Å
Cell b
8.8665
Å
Cell c
7.3499
Å
α angle
104.84
°
β angle
90.00
°
γ angle
110.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5ErSn5
Pr
5.00 · 45.5%
Er
1.00 · 9.1%
Sn
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2821
eV/atom
Formation energy
-0.4860
eV/atom
Corrected total energy
-53.8430
eV
Raw total energy
-53.8430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
7.6414
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

Pr5Sn4 Pr2Er3Sn4 PrSn

Computed at

2022-04-09 18:28:18.889301

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: agm003673136).

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 agm003673136
data_agm003673136
_cell_length_a     6.19886
_cell_length_b     8.86654
_cell_length_c     7.34990
_cell_angle_alpha  104.84441
_cell_angle_beta   90.00000
_cell_angle_gamma  110.46070
_cell_volume       364.05796
_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 0.67992 0.35984 0.28941 1.00000
  Pr2 Pr 0.65506 0.31013 0.78169 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.34494 0.68987 0.21831 1.00000
  Pr5 Pr 0.32008 0.64016 0.71059 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.83563 0.67127 0.09930 1.00000
  Sn2 Sn 0.83777 0.67555 0.64589 1.00000
  Sn3 Sn 0.50000 0.00000 0.00000 1.00000
  Sn4 Sn 0.16223 0.32445 0.35411 1.00000
  Sn5 Sn 0.16437 0.32873 0.90070 1.00000
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