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Pm5(Ho2Sc)2

Alexandria ALEX

Alex-ID: agm005643706 · Space group: P2/m (#10)

Basic Information

Formula
Pm5(Ho2Sc)2
Alex-ID
agm005643706
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
348.21
ų
Cell a
3.5045
Å
Cell b
8.7816
Å
Cell c
11.3408
Å
α angle
86.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(Ho2Sc)2
Pm
5.00 · 45.5%
Ho
4.00 · 36.4%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
0.0843
eV/atom
Corrected total energy
-53.8034
eV
Raw total energy
-53.8034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1858
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Pm3Ho5 Pm Sc

Computed at

2023-06-22 12:21:55.291268

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: agm005643706).

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 agm005643706
data_agm005643706
_cell_length_a     3.50450
_cell_length_b     8.78160
_cell_length_c     11.34076
_cell_angle_alpha  86.11408
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       348.21061
_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 0.43123 0.30531 1.00000
  Pm2 Pm 0.00000 0.81431 0.16156 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 1.00000 0.18569 0.83844 1.00000
  Pm5 Pm 1.00000 0.56877 0.69469 1.00000
  Ho1 Ho 0.50000 0.26322 0.55639 1.00000
  Ho2 Ho 0.50000 0.83506 0.87822 1.00000
  Ho3 Ho 0.50000 0.73678 0.44361 1.00000
  Ho4 Ho 0.50000 0.16494 0.12178 1.00000
  Sc1 Sc 0.00000 0.94041 0.63156 1.00000
  Sc2 Sc 1.00000 0.05959 0.36844 1.00000
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