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Pm8Pr4Sm3

Alexandria ALEX

Alex-ID: agm005706733 · Space group: R-3m (#166)

Basic Information

Formula
Pm8Pr4Sm3
Alex-ID
agm005706733
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
530.61
ų
Cell a
7.1040
Å
Cell b
7.1040
Å
Cell c
12.8148
Å
α angle
73.91
°
β angle
73.91
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Pr4Sm3
Pm
8.00 · 53.3%
Pr
4.00 · 26.7%
Sm
3.00 · 20.0%

Energy & Stability

Energy above hull
0.1215
eV/atom
Formation energy
0.1185
eV/atom
Corrected total energy
-69.5336
eV
Raw total energy
-69.5336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.6218
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

PrSm4 Pm2Pr PmSm2

Computed at

2023-06-29 18:43:42.710614

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: agm005706733).

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 agm005706733
data_agm005706733
_cell_length_a     7.10400
_cell_length_b     7.10400
_cell_length_c     12.81476
_cell_angle_alpha  73.90745
_cell_angle_beta   73.90746
_cell_angle_gamma  59.99994
_cell_volume       530.61201
_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 0.24601 0.24601 0.26197 1.00000
  Pm2 Pm 0.24742 0.75004 0.25250 1.00000
  Pm3 Pm 0.75004 0.75004 0.25250 1.00000
  Pm4 Pm 0.75004 0.24742 0.25250 1.00000
  Pm5 Pm 0.75399 0.75399 0.73803 1.00000
  Pm6 Pm 0.75258 0.24996 0.74750 1.00000
  Pm7 Pm 0.24996 0.24996 0.74750 1.00000
  Pm8 Pm 0.24996 0.75258 0.74750 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.33622 0.33622 0.99132 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Pr4 Pr 0.66378 0.66378 0.00868 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
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