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Pr2Ho4Sc5

Alexandria ALEX

Alex-ID: agm005678052 · Space group: P2/m (#10)

Basic Information

Formula
Pr2Ho4Sc5
Alex-ID
agm005678052
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
325.42
ų
Cell a
3.4249
Å
Cell b
8.4208
Å
Cell c
12.0623
Å
α angle
110.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ho4Sc5
Pr
2.00 · 18.2%
Ho
4.00 · 36.4%
Sc
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1380
eV/atom
Formation energy
0.1368
eV/atom
Corrected total energy
-58.0347
eV
Raw total energy
-58.0347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
18.1669
Total magnetisation
1.4463
μB

Additional Information

Prototype ID

A2B4C5_709_spg10

Decomposition

Pr2Ho7 Pr Sc

Computed at

2023-06-22 14:11:49.918408

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: agm005678052).

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 agm005678052
data_agm005678052
_cell_length_a     3.42486
_cell_length_b     8.42078
_cell_length_c     12.06229
_cell_angle_alpha  110.70128
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       325.41643
_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 0.00000 0.87965 0.60109 1.00000
  Pr2 Pr 0.00000 0.12035 0.39891 1.00000
  Ho1 Ho 0.50000 0.26932 0.74433 1.00000
  Ho2 Ho 0.50000 0.72517 0.85204 1.00000
  Ho3 Ho 0.50000 0.73068 0.25567 1.00000
  Ho4 Ho 0.50000 0.27483 0.14796 1.00000
  Sc1 Sc 0.00000 0.50799 0.37929 1.00000
  Sc2 Sc 0.00000 0.91656 0.09948 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Sc4 Sc 0.00000 0.08344 0.90052 1.00000
  Sc5 Sc 0.00000 0.49201 0.62071 1.00000
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