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Pm5(SmHo6)2

Alexandria ALEX

Alex-ID: agm005662841 · Space group: P-1 (#2)

Basic Information

Formula
Pm5(SmHo6)2
Alex-ID
agm005662841
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
609.70
ų
Cell a
7.9669
Å
Cell b
8.7261
Å
Cell c
12.8534
Å
α angle
132.68
°
β angle
72.06
°
γ angle
111.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(SmHo6)2
Pm
5.00 · 26.3%
Sm
2.00 · 10.5%
Ho
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
0.0197
eV/atom
Corrected total energy
-87.7674
eV
Raw total energy
-87.7674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.1588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_461_spg2

Decomposition

Pm2SmHo6 Pm2Ho7 Pm3SmHo4

Computed at

2023-06-26 04:00:17.374925

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: agm005662841).

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 agm005662841
data_agm005662841
_cell_length_a     7.96688
_cell_length_b     8.72611
_cell_length_c     12.85337
_cell_angle_alpha  132.68423
_cell_angle_beta   72.06097
_cell_angle_gamma  111.23844
_cell_volume       609.70187
_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 0.26167 0.47306 0.55233 1.00000
  Pm2 Pm 0.15843 0.68423 0.13194 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.84157 0.31577 0.86806 1.00000
  Pm5 Pm 0.73833 0.52694 0.44767 1.00000
  Sm1 Sm 0.57888 0.84297 0.81678 1.00000
  Sm2 Sm 0.42112 0.15703 0.18322 1.00000
  Ho1 Ho 0.94543 0.10306 0.28774 1.00000
  Ho2 Ho 0.10333 0.78930 0.92074 1.00000
  Ho3 Ho 0.63294 0.73745 0.02694 1.00000
  Ho4 Ho 0.21240 0.57889 0.34146 1.00000
  Ho5 Ho 0.68190 0.63061 0.23581 1.00000
  Ho6 Ho 0.52434 0.94744 0.60482 1.00000
  Ho7 Ho 0.47566 0.05256 0.39518 1.00000
  Ho8 Ho 0.78760 0.42111 0.65854 1.00000
  Ho9 Ho 0.31810 0.36939 0.76419 1.00000
  Ho10 Ho 0.89667 0.21070 0.07926 1.00000
  Ho11 Ho 0.36706 0.26255 0.97306 1.00000
  Ho12 Ho 0.05457 0.89694 0.71226 1.00000
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