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Pr4Ho7Sc

Alexandria ALEX

Alex-ID: agm003668034 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Ho7Sc
Alex-ID
agm003668034
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.33
ų
Cell a
5.3413
Å
Cell b
13.2563
Å
Cell c
6.3339
Å
α angle
94.63
°
β angle
65.06
°
γ angle
78.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Ho7Sc
Pr
4.00 · 33.3%
Ho
7.00 · 58.3%
Sc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1958
eV/atom
Formation energy
0.1940
eV/atom
Corrected total energy
-55.1890
eV
Raw total energy
-55.1890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
16.4255
Total magnetisation
0.3318
μB

Additional Information

Prototype ID

AB4C7_103_spg12

Decomposition

Pr2Ho7 Pr Sc

Computed at

2022-04-27 14:37:17.254424

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: agm003668034).

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 agm003668034
data_agm003668034
_cell_length_a     5.34132
_cell_length_b     13.25628
_cell_length_c     6.33392
_cell_angle_alpha  94.63165
_cell_angle_beta   65.06157
_cell_angle_gamma  78.37743
_cell_volume       391.33284
_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 0.74519 0.21701 0.29261 1.00000
  Pr2 Pr 0.25481 0.78299 0.70739 1.00000
  Pr3 Pr 0.58213 0.73829 0.09745 1.00000
  Pr4 Pr 0.41787 0.26171 0.90255 1.00000
  Ho1 Ho 0.83269 0.90052 0.43411 1.00000
  Ho2 Ho 0.16731 0.09948 0.56589 1.00000
  Ho3 Ho 0.96073 0.62819 0.45034 1.00000
  Ho4 Ho 0.03927 0.37181 0.54966 1.00000
  Ho5 Ho 0.32884 0.53400 0.80833 1.00000
  Ho6 Ho 0.50000 0.00000 0.00000 1.00000
  Ho7 Ho 0.67116 0.46600 0.19167 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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