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Pr5Sm6Ho

Alexandria ALEX

Alex-ID: agm013129152 · Space group: P-31m (#162)

Basic Information

Formula
Pr5Sm6Ho
Alex-ID
agm013129152
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
414.00
ų
Cell a
6.3573
Å
Cell b
6.3573
Å
Cell c
11.8283
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Sm6Ho
Pr
5.00 · 41.7%
Sm
6.00 · 50.0%
Ho
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
0.0042
eV/atom
Corrected total energy
-56.7888
eV
Raw total energy
-56.7888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0291
eV
DOS at Fermi level
14.0718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_76_spg65

Decomposition

PrSmHo4 PrSm4 Pr

Computed at

2025-01-06 21:55:08

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: agm013129152).

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 agm013129152
data_agm013129152
_cell_length_a     6.35732
_cell_length_b     6.35732
_cell_length_c     11.82828
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       414.00050
_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 0.33333 0.66667 0.50000 1.00000
  Pr2 Pr 0.66667 0.33333 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.66667 0.33333 0.00000 1.00000
  Pr5 Pr 0.33333 0.66667 0.00000 1.00000
  Sm1 Sm 0.33151 0.33151 0.24865 1.00000
  Sm2 Sm 0.00000 0.33151 0.75135 1.00000
  Sm3 Sm 0.66849 0.66849 0.75135 1.00000
  Sm4 Sm 0.66849 0.00000 0.24865 1.00000
  Sm5 Sm 0.00000 0.66849 0.24865 1.00000
  Sm6 Sm 0.33151 0.00000 0.75135 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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