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Pr3SmHo8

Alexandria ALEX

Alex-ID: agm006014668 · Space group: Immm (#71)

Basic Information

Formula
Pr3SmHo8
Alex-ID
agm006014668
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
420.77
ų
Cell a
8.7002
Å
Cell b
8.7002
Å
Cell c
8.7002
Å
α angle
97.52
°
β angle
136.54
°
γ angle
98.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3SmHo8
Pr
3.00 · 25.0%
Sm
1.00 · 8.3%
Ho
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2897
eV/atom
Formation energy
0.2865
eV/atom
Corrected total energy
-52.2658
eV
Raw total energy
-52.2658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
15.8604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

PrSmHo4 Pr2Ho7 Pr

Computed at

2023-09-08 17:28:22.709256

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: agm006014668).

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 agm006014668
data_agm006014668
_cell_length_a     8.70024
_cell_length_b     8.70021
_cell_length_c     8.70024
_cell_angle_alpha  97.52366
_cell_angle_beta   136.54311
_cell_angle_gamma  98.23152
_cell_volume       420.76600
_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 0.50000 0.75154 0.25154 1.00000
  Pr2 Pr 0.50000 0.24846 0.74846 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.49834 0.24740 0.25110 1.00000
  Ho2 Ho 0.50166 0.75276 0.74905 1.00000
  Ho3 Ho 0.00370 0.75260 0.25095 1.00000
  Ho4 Ho 0.99629 0.24724 0.74890 1.00000
  Ho5 Ho 0.17102 0.42082 0.24960 1.00000
  Ho6 Ho 0.82898 0.07858 0.24980 1.00000
  Ho7 Ho 0.82878 0.57918 0.75020 1.00000
  Ho8 Ho 0.17122 0.92142 0.75040 1.00000
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