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Pr3Sm3Ho8

Alexandria ALEX

Alex-ID: agm005692920 · Space group: Immm (#71)

Basic Information

Formula
Pr3Sm3Ho8
Alex-ID
agm005692920
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
466.78
ų
Cell a
5.6894
Å
Cell b
9.7495
Å
Cell c
9.7495
Å
α angle
102.54
°
β angle
73.01
°
γ angle
73.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Sm3Ho8
Pr
3.00 · 21.4%
Sm
3.00 · 21.4%
Ho
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1130
eV/atom
Formation energy
0.1089
eV/atom
Corrected total energy
-63.6260
eV
Raw total energy
-63.6260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
21.4575
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

PrSmHo4 PrSm4 Pr

Computed at

2023-06-29 10:48:56.299123

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: agm005692920).

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 agm005692920
data_agm005692920
_cell_length_a     5.68937
_cell_length_b     9.74947
_cell_length_c     9.74947
_cell_angle_alpha  102.54235
_cell_angle_beta   73.01108
_cell_angle_gamma  73.01108
_cell_volume       466.77698
_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 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.81354 0.18646 1.00000
  Pr3 Pr 1.00000 0.18646 0.81354 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.80061 0.20016 0.20016 1.00000
  Sm3 Sm 0.19939 0.79984 0.79984 1.00000
  Ho1 Ho 0.66185 0.11859 0.55810 1.00000
  Ho2 Ho 0.33815 0.88141 0.44190 1.00000
  Ho3 Ho 0.66185 0.55810 0.11859 1.00000
  Ho4 Ho 0.33815 0.44190 0.88141 1.00000
  Ho5 Ho 0.84043 0.76168 0.55703 1.00000
  Ho6 Ho 0.15957 0.23832 0.44297 1.00000
  Ho7 Ho 0.84043 0.55703 0.76168 1.00000
  Ho8 Ho 0.15957 0.44297 0.23832 1.00000
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