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PmHo4Sc7

Alexandria ALEX

Alex-ID: agm003668095 · Space group: C2/m (#12)

Basic Information

Formula
PmHo4Sc7
Alex-ID
agm003668095
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.64
ų
Cell a
5.5545
Å
Cell b
11.1466
Å
Cell c
6.3247
Å
α angle
84.79
°
β angle
63.95
°
γ angle
75.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHo4Sc7
Pm
1.00 · 8.3%
Ho
4.00 · 33.3%
Sc
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2704
eV/atom
Formation energy
0.2682
eV/atom
Corrected total energy
-64.1671
eV
Raw total energy
-64.1671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
23.5495
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Pm2Ho7 PmHo8 Sc

Computed at

2022-04-20 14:51:24.778057

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: agm003668095).

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 agm003668095
data_agm003668095
_cell_length_a     5.55452
_cell_length_b     11.14656
_cell_length_c     6.32473
_cell_angle_alpha  84.78537
_cell_angle_beta   63.95285
_cell_angle_gamma  75.57229
_cell_volume       340.64306
_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 0.63412 0.22559 0.50616 1.00000
  Ho2 Ho 0.36588 0.77441 0.49384 1.00000
  Ho3 Ho 0.71397 0.69747 0.87460 1.00000
  Ho4 Ho 0.28603 0.30253 0.12540 1.00000
  Sc1 Sc 0.79116 0.91736 0.50033 1.00000
  Sc2 Sc 0.20884 0.08264 0.49967 1.00000
  Sc3 Sc 0.03880 0.62485 0.29755 1.00000
  Sc4 Sc 0.96120 0.37515 0.70245 1.00000
  Sc5 Sc 0.35732 0.51625 0.76911 1.00000
  Sc6 Sc 0.50000 0.00000 0.00000 1.00000
  Sc7 Sc 0.64268 0.48375 0.23089 1.00000
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