Navigation

HEAS Data Platform · Materials Science Database

PrSm8

Alexandria ALEX

Alex-ID: agm055657702 · Space group: C2/m (#12)

Basic Information

Formula
PrSm8
Alex-ID
agm055657702
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.79
ų
Cell a
6.3484
Å
Cell b
6.3484
Å
Cell c
9.0666
Å
α angle
83.24
°
β angle
96.76
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm8
Pr
1.00 · 11.1%
Sm
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
0.0134
eV/atom
Corrected total energy
-42.4519
eV
Raw total energy
-42.4519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4622
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB8_39_spg139

Decomposition

PrSm4 Sm

Computed at

2025-02-28 15:53:17

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: agm055657702).

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 agm055657702
data_agm055657702
_cell_length_a     6.34842
_cell_length_b     6.34842
_cell_length_c     9.06657
_cell_angle_alpha  83.24192
_cell_angle_beta   96.75808
_cell_angle_gamma  60.06895
_cell_volume       307.79292
_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 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.94724 0.38743 0.33333 1.00000
  Sm2 Sm 0.38743 0.94724 0.66667 1.00000
  Sm3 Sm 0.72160 0.27840 0.66633 1.00000
  Sm4 Sm 0.27840 0.72160 0.33367 1.00000
  Sm5 Sm 0.61257 0.05276 0.33333 1.00000
  Sm6 Sm 0.05276 0.61257 0.66667 1.00000
  Sm7 Sm 0.16635 0.16635 0.00000 1.00000
  Sm8 Sm 0.83365 0.83365 0.00000 1.00000
Get direct link