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Pm6PrSm12

Alexandria ALEX

Alex-ID: agm006115591 · Space group: R-3 (#148)

Basic Information

Formula
Pm6PrSm12
Alex-ID
agm006115591
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
648.41
ų
Cell a
8.9249
Å
Cell b
9.6303
Å
Cell c
9.6303
Å
α angle
69.09
°
β angle
72.01
°
γ angle
107.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6PrSm12
Pm
6.00 · 31.6%
Pr
1.00 · 5.3%
Sm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
0.0158
eV/atom
Corrected total energy
-89.6704
eV
Raw total energy
-89.6704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.6022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

PrSm4 Pm2Pr PmSm2

Computed at

2023-08-26 09:18:07.352903

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: agm006115591).

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 agm006115591
data_agm006115591
_cell_length_a     8.92489
_cell_length_b     9.63027
_cell_length_c     9.63027
_cell_angle_alpha  69.09287
_cell_angle_beta   72.00595
_cell_angle_gamma  107.99405
_cell_volume       648.41379
_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 0.42143 0.47432 0.21019 1.00000
  Pm2 Pm 0.05290 0.68452 0.52568 1.00000
  Pm3 Pm 0.36838 0.78981 0.68452 1.00000
  Pm4 Pm 0.57857 0.52568 0.78981 1.00000
  Pm5 Pm 0.94710 0.31548 0.47432 1.00000
  Pm6 Pm 0.63162 0.21019 0.31548 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.52563 0.84199 0.26358 1.00000
  Sm2 Sm 0.68365 0.89443 0.84199 1.00000
  Sm3 Sm 0.78921 0.26358 0.89443 1.00000
  Sm4 Sm 0.47437 0.15801 0.73642 1.00000
  Sm5 Sm 0.31635 0.10557 0.15801 1.00000
  Sm6 Sm 0.21079 0.73642 0.10557 1.00000
  Sm7 Sm 0.26352 0.42169 0.63106 1.00000
  Sm8 Sm 0.10542 0.36894 0.05274 1.00000
  Sm9 Sm 0.15816 0.05274 0.57831 1.00000
  Sm10 Sm 0.73648 0.57831 0.36894 1.00000
  Sm11 Sm 0.89458 0.63106 0.94726 1.00000
  Sm12 Sm 0.84184 0.94726 0.42169 1.00000
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