Navigation

HEAS Data Platform · Materials Science Database

Pr3Sm8

Alexandria ALEX

Alex-ID: agm007805795 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Sm8
Alex-ID
agm007805795
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.85
ų
Cell a
6.3220
Å
Cell b
6.3220
Å
Cell c
17.1364
Å
α angle
90.04
°
β angle
90.04
°
γ angle
33.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Sm8
Pr
3.00 · 27.3%
Sm
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
0.0187
eV/atom
Corrected total energy
-51.9348
eV
Raw total energy
-51.9348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_85_spg12

Decomposition

PrSm4 Pr

Computed at

2024-05-09 02:09:10.075088

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: agm007805795).

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 agm007805795
data_agm007805795
_cell_length_a     6.32200
_cell_length_b     6.32200
_cell_length_c     17.13635
_cell_angle_alpha  90.03677
_cell_angle_beta   90.03677
_cell_angle_gamma  33.58328
_cell_volume       378.85092
_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 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.09096 0.09096 0.13680 1.00000
  Pr3 Pr 0.90904 0.90904 0.86320 1.00000
  Sm1 Sm 0.27261 0.27261 0.40896 1.00000
  Sm2 Sm 0.72739 0.72739 0.59104 1.00000
  Sm3 Sm 0.45465 0.45465 0.68175 1.00000
  Sm4 Sm 0.54535 0.54535 0.31825 1.00000
  Sm5 Sm 0.18162 0.18162 0.77230 1.00000
  Sm6 Sm 0.81838 0.81838 0.22770 1.00000
  Sm7 Sm 0.36335 0.36335 0.04574 1.00000
  Sm8 Sm 0.63665 0.63665 0.95426 1.00000
Get direct link