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Pr5SmHo6

Alexandria ALEX

Alex-ID: agm006118972 · Space group: Immm (#71)

Basic Information

Formula
Pr5SmHo6
Alex-ID
agm006118972
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
399.44
ų
Cell a
5.1450
Å
Cell b
10.0932
Å
Cell c
9.5528
Å
α angle
121.89
°
β angle
105.62
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5SmHo6
Pr
5.00 · 41.7%
Ho
6.00 · 50.0%
Sm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
0.0206
eV/atom
Corrected total energy
-55.8667
eV
Raw total energy
-55.8667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
16.0160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

PrSmHo4 Pr2Ho7 Pr

Computed at

2023-09-03 21:02:42.249819

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: agm006118972).

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 agm006118972
data_agm006118972
_cell_length_a     5.14500
_cell_length_b     10.09319
_cell_length_c     9.55275
_cell_angle_alpha  121.89413
_cell_angle_beta   105.62301
_cell_angle_gamma  89.98899
_cell_volume       399.44301
_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 0.66578 0.16580 0.33161 1.00000
  Pr2 Pr 0.33332 0.33334 0.66668 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.66668 0.66666 0.33332 1.00000
  Pr5 Pr 0.33422 0.83420 0.66839 1.00000
  Ho1 Ho 0.83359 0.58421 0.66715 1.00000
  Ho2 Ho 0.83359 0.08297 0.66715 1.00000
  Ho3 Ho 0.50000 0.75106 1.00000 1.00000
  Ho4 Ho 0.50000 0.24894 0.00000 1.00000
  Ho5 Ho 0.16641 0.91703 0.33285 1.00000
  Ho6 Ho 0.16641 0.41579 0.33285 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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