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Pr(Ho3Sn4)2

Alexandria ALEX

Alex-ID: agm072533403 · Space group: R-3 (#148)

Basic Information

Formula
Pr(Ho3Sn4)2
Alex-ID
agm072533403
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
431.99
ų
Cell a
8.0443
Å
Cell b
8.0443
Å
Cell c
8.0443
Å
α angle
68.20
°
β angle
68.20
°
γ angle
68.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Ho3Sn4)2
Pr
1.00 · 6.7%
Ho
6.00 · 40.0%
Sn
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1441
eV/atom
Formation energy
-0.5513
eV/atom
Corrected total energy
-72.5474
eV
Raw total energy
-72.5474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8479
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

HoSn Pr3Sn4 HoSn2

Computed at

2024-10-07 08:36:26.024511

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: agm072533403).

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 agm072533403
data_agm072533403
_cell_length_a     8.04428
_cell_length_b     8.04428
_cell_length_c     8.04428
_cell_angle_alpha  68.19995
_cell_angle_beta   68.19995
_cell_angle_gamma  68.19995
_cell_volume       431.98977
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.83222 0.59290 0.34146 1.00000
  Ho2 Ho 0.59290 0.34146 0.83222 1.00000
  Ho3 Ho 0.34146 0.83222 0.59290 1.00000
  Ho4 Ho 0.16778 0.40710 0.65854 1.00000
  Ho5 Ho 0.40710 0.65854 0.16778 1.00000
  Ho6 Ho 0.65854 0.16778 0.40710 1.00000
  Sn1 Sn 0.71066 0.71066 0.71066 1.00000
  Sn2 Sn 0.28934 0.28934 0.28934 1.00000
  Sn3 Sn 0.16876 0.57289 0.96200 1.00000
  Sn4 Sn 0.57289 0.96200 0.16876 1.00000
  Sn5 Sn 0.96200 0.16876 0.57289 1.00000
  Sn6 Sn 0.83124 0.42711 0.03800 1.00000
  Sn7 Sn 0.42711 0.03800 0.83124 1.00000
  Sn8 Sn 0.03800 0.83124 0.42711 1.00000
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