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Pr8Sm6C

Alexandria ALEX

Alex-ID: agm072475151 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pr8Sm6C
Alex-ID
agm072475151
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
507.15
ų
Cell a
8.3129
Å
Cell b
8.3129
Å
Cell c
8.3129
Å
α angle
72.32
°
β angle
72.32
°
γ angle
72.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Sm6C
Pr
8.00 · 53.3%
Sm
6.00 · 40.0%
C
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0645
eV/atom
Formation energy
0.0316
eV/atom
Corrected total energy
-75.3629
eV
Raw total energy
-75.3629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.5719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_179_spg148

Decomposition

PrSm4 Sm2C Pr

Computed at

2024-10-05 14:00:26.355533

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: agm072475151).

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 agm072475151
data_agm072475151
_cell_length_a     8.31288
_cell_length_b     8.31288
_cell_length_c     8.31288
_cell_angle_alpha  72.32475
_cell_angle_beta   72.32475
_cell_angle_gamma  72.32475
_cell_volume       507.15478
_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 0.25961 0.25961 0.25961 1.00000
  Pr2 Pr 0.74039 0.74039 0.74039 1.00000
  Pr3 Pr 0.89508 0.03514 0.31176 1.00000
  Pr4 Pr 0.31176 0.89508 0.03514 1.00000
  Pr5 Pr 0.03514 0.31176 0.89508 1.00000
  Pr6 Pr 0.10492 0.96486 0.68824 1.00000
  Pr7 Pr 0.68824 0.10492 0.96486 1.00000
  Pr8 Pr 0.96486 0.68824 0.10492 1.00000
  Sm1 Sm 0.18182 0.59559 0.47644 1.00000
  Sm2 Sm 0.47644 0.18182 0.59559 1.00000
  Sm3 Sm 0.59559 0.47644 0.18182 1.00000
  Sm4 Sm 0.81818 0.40441 0.52356 1.00000
  Sm5 Sm 0.52356 0.81818 0.40441 1.00000
  Sm6 Sm 0.40441 0.52356 0.81818 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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