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PrSm5Ho12

Alexandria ALEX

Alex-ID: agm013785192 · Space group: Cm (#8)

Basic Information

Formula
PrSm5Ho12
Alex-ID
agm013785192
Elements
3
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
577.56
ų
Cell a
10.2093
Å
Cell b
10.2093
Å
Cell c
6.2176
Å
α angle
84.20
°
β angle
95.80
°
γ angle
116.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm5Ho12
Pr
1.00 · 5.6%
Sm
5.00 · 27.8%
Ho
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
0.0077
eV/atom
Corrected total energy
-83.2048
eV
Raw total energy
-83.2048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
23.4551
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB5C12_31_spg65

Decomposition

PrSmHo4 Sm2Ho7 PrSm4

Computed at

2025-04-01 18:10:53

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: agm013785192).

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 agm013785192
data_agm013785192
_cell_length_a     10.20930
_cell_length_b     10.20930
_cell_length_c     6.21757
_cell_angle_alpha  84.20471
_cell_angle_beta   95.79529
_cell_angle_gamma  116.15679
_cell_volume       577.55815
_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 0.00062 0.99938 0.89220 1.00000
  Sm1 Sm 0.50063 0.49937 0.39185 1.00000
  Sm2 Sm 0.83264 0.16736 0.49890 1.00000
  Sm3 Sm 0.16670 0.83330 0.60796 1.00000
  Sm4 Sm 0.33348 0.66652 0.00038 1.00000
  Sm5 Sm 0.66614 0.33386 0.10688 1.00000
  Ho1 Ho 0.16847 0.16839 0.38823 1.00000
  Ho2 Ho 0.83161 0.83153 0.38823 1.00000
  Ho3 Ho 0.33303 0.33295 0.88817 1.00000
  Ho4 Ho 0.66705 0.66697 0.88817 1.00000
  Ho5 Ho 0.66451 0.99898 0.99994 1.00000
  Ho6 Ho 0.00102 0.33549 0.99994 1.00000
  Ho7 Ho 0.99910 0.66470 0.11258 1.00000
  Ho8 Ho 0.33530 0.00090 0.11258 1.00000
  Ho9 Ho 0.49898 0.16573 0.61168 1.00000
  Ho10 Ho 0.16591 0.49896 0.50016 1.00000
  Ho11 Ho 0.83427 0.50102 0.61168 1.00000
  Ho12 Ho 0.50104 0.83409 0.50016 1.00000
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