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Pr8Ho3Sc2

Alexandria ALEX

Alex-ID: agm005606505 · Space group: C2/m (#12)

Basic Information

Formula
Pr8Ho3Sc2
Alex-ID
agm005606505
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
433.76
ų
Cell a
6.1097
Å
Cell b
8.7939
Å
Cell c
8.7939
Å
α angle
84.25
°
β angle
73.38
°
γ angle
73.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Ho3Sc2
Pr
8.00 · 61.5%
Ho
3.00 · 23.1%
Sc
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1678
eV/atom
Formation energy
0.1670
eV/atom
Corrected total energy
-62.4988
eV
Raw total energy
-62.4988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.9319
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_520_spg12

Decomposition

Pr2Ho7 Pr Sc

Computed at

2023-06-18 18:41:37.020659

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: agm005606505).

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 agm005606505
data_agm005606505
_cell_length_a     6.10972
_cell_length_b     8.79390
_cell_length_c     8.79390
_cell_angle_alpha  84.24868
_cell_angle_beta   73.38406
_cell_angle_gamma  73.38406
_cell_volume       433.75893
_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 0.20912 0.55761 0.55761 1.00000
  Pr2 Pr 0.79088 0.44239 0.44239 1.00000
  Pr3 Pr 0.92787 0.14966 0.14966 1.00000
  Pr4 Pr 0.07213 0.85034 0.85034 1.00000
  Pr5 Pr 0.65635 0.58409 0.08179 1.00000
  Pr6 Pr 0.65635 0.08179 0.58409 1.00000
  Pr7 Pr 0.34365 0.91821 0.41591 1.00000
  Pr8 Pr 0.34365 0.41591 0.91821 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.25292 0.74708 1.00000
  Ho3 Ho 1.00000 0.74708 0.25292 1.00000
  Sc1 Sc 0.35062 0.29377 0.29377 1.00000
  Sc2 Sc 0.64938 0.70623 0.70623 1.00000
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