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Pm2Ho4Sc5

Alexandria ALEX

Alex-ID: agm003363264 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Ho4Sc5
Alex-ID
agm003363264
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.08
ų
Cell a
6.8968
Å
Cell b
6.4130
Å
Cell c
9.3311
Å
α angle
82.53
°
β angle
68.31
°
γ angle
57.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Ho4Sc5
Pm
2.00 · 18.2%
Ho
4.00 · 36.4%
Sc
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1579
eV/atom
Formation energy
0.1551
eV/atom
Corrected total energy
-57.7672
eV
Raw total energy
-57.7672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
19.8132
Total magnetisation
0.0413
μB

Additional Information

Prototype ID

A2B4C5_441_spg12

Decomposition

Pm2Ho7 Pm3Ho5 Sc

Computed at

2022-02-05 15:36:25.424967

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: agm003363264).

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 agm003363264
data_agm003363264
_cell_length_a     6.89681
_cell_length_b     6.41298
_cell_length_c     9.33110
_cell_angle_alpha  82.53205
_cell_angle_beta   68.31150
_cell_angle_gamma  57.47126
_cell_volume       322.08066
_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 0.20636 0.69694 0.89035 1.00000
  Pm2 Pm 0.79364 0.30306 0.10965 1.00000
  Ho1 Ho 0.32469 0.82751 0.52312 1.00000
  Ho2 Ho 0.67531 0.17249 0.47688 1.00000
  Ho3 Ho 0.68766 0.75821 0.86646 1.00000
  Ho4 Ho 0.31234 0.24179 0.13354 1.00000
  Sc1 Sc 0.22637 0.22155 0.78277 1.00000
  Sc2 Sc 0.77363 0.77845 0.21723 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  Sc4 Sc 0.76931 0.22155 0.78277 1.00000
  Sc5 Sc 0.23069 0.77845 0.21723 1.00000
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