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Pm4Sm(HoEr)2

Alexandria ALEX

Alex-ID: agm004562007 · Space group: C2/m (#12)

Basic Information

Formula
Pm4Sm(HoEr)2
Alex-ID
agm004562007
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.44
ų
Cell a
5.0605
Å
Cell b
8.0251
Å
Cell c
8.0220
Å
α angle
107.38
°
β angle
90.00
°
γ angle
108.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Sm(HoEr)2
Pm
4.00 · 44.4%
Sm
1.00 · 11.1%
Ho
2.00 · 22.2%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
0.0192
eV/atom
Corrected total energy
-41.8364
eV
Raw total energy
-41.8363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.8173
Total magnetisation
0.0060
μB

Additional Information

Prototype ID

AB2C2D4_212_spg12

Decomposition

PmSm2 Pm2SmEr6 Pm3SmHo4 Pm

Computed at

2022-06-19 19:48:49.006395

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: agm004562007).

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 agm004562007
data_agm004562007
_cell_length_a     5.06051
_cell_length_b     8.02511
_cell_length_c     8.02198
_cell_angle_alpha  107.38449
_cell_angle_beta   90.00000
_cell_angle_gamma  108.37844
_cell_volume       293.44220
_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 0.77702 0.55403 0.66773 1.00000
  Pm2 Pm 0.22298 0.44597 0.33227 1.00000
  Pm3 Pm 0.55430 0.10860 0.33165 1.00000
  Pm4 Pm 0.44570 0.89140 0.66835 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.88863 0.77725 0.33194 1.00000
  Ho2 Ho 0.11137 0.22275 0.66806 1.00000
  Er1 Er 0.33208 0.66416 0.00027 1.00000
  Er2 Er 0.66792 0.33584 0.99973 1.00000
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