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PmHo7Sc4

Alexandria ALEX

Alex-ID: agm003668096 · Space group: C2/m (#12)

Basic Information

Formula
PmHo7Sc4
Alex-ID
agm003668096
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.32
ų
Cell a
5.7148
Å
Cell b
9.0618
Å
Cell c
8.2196
Å
α angle
65.71
°
β angle
69.66
°
γ angle
71.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHo7Sc4
Pm
1.00 · 8.3%
Ho
7.00 · 58.3%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2475
eV/atom
Formation energy
0.2447
eV/atom
Corrected total energy
-59.1900
eV
Raw total energy
-59.1900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.3602
Total magnetisation
0.4095
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

Pm2Ho7 PmHo8 Sc

Computed at

2022-04-20 14:30:44.197673

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: agm003668096).

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 agm003668096
data_agm003668096
_cell_length_a     5.71480
_cell_length_b     9.06183
_cell_length_c     8.21961
_cell_angle_alpha  65.71134
_cell_angle_beta   69.65745
_cell_angle_gamma  71.61970
_cell_volume       356.31701
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.78868 0.88227 0.54037 1.00000
  Ho2 Ho 0.21132 0.11773 0.45963 1.00000
  Ho3 Ho 0.08913 0.55042 0.27132 1.00000
  Ho4 Ho 0.91087 0.44958 0.72868 1.00000
  Ho5 Ho 0.23894 0.72636 0.79575 1.00000
  Ho6 Ho 0.50000 0.00000 0.00000 1.00000
  Ho7 Ho 0.76106 0.27364 0.20425 1.00000
  Sc1 Sc 0.55628 0.29903 0.58842 1.00000
  Sc2 Sc 0.44372 0.70097 0.41158 1.00000
  Sc3 Sc 0.66657 0.64753 0.01932 1.00000
  Sc4 Sc 0.33343 0.35247 0.98068 1.00000
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