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Pm6Pr5Sm

Alexandria ALEX

Alex-ID: agm006118950 · Space group: C2/m (#12)

Basic Information

Formula
Pm6Pr5Sm
Alex-ID
agm006118950
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
421.76
ų
Cell a
6.3741
Å
Cell b
6.3737
Å
Cell c
12.1760
Å
α angle
84.97
°
β angle
79.91
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Pr5Sm
Pr
5.00 · 41.7%
Sm
1.00 · 8.3%
Pm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
0.0147
eV/atom
Corrected total energy
-56.9701
eV
Raw total energy
-56.9701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
18.4946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_52_spg12

Decomposition

PrSm4 Pm2Pr Pr

Computed at

2023-09-03 20:55:20.124635

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: agm006118950).

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 agm006118950
data_agm006118950
_cell_length_a     6.37406
_cell_length_b     6.37372
_cell_length_c     12.17602
_cell_angle_alpha  84.97187
_cell_angle_beta   79.90511
_cell_angle_gamma  59.99815
_cell_volume       421.75599
_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
  Pr1 Pr 0.16645 0.66709 0.50000 1.00000
  Pr2 Pr 0.33323 0.33353 0.00000 1.00000
  Pr3 Pr 0.50000 0.00000 0.50000 1.00000
  Pr4 Pr 0.66677 0.66647 1.00000 1.00000
  Pr5 Pr 0.83355 0.33291 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.58467 0.33271 0.24926 1.00000
  Pm2 Pm 0.08262 0.33271 0.75074 1.00000
  Pm3 Pm 0.74981 1.00000 0.75081 1.00000
  Pm4 Pm 0.25019 0.00000 0.24919 1.00000
  Pm5 Pm 0.91738 0.66729 0.24926 1.00000
  Pm6 Pm 0.41533 0.66729 0.75074 1.00000
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