Navigation

HEAS Data Platform · Materials Science Database

Pr9Sm5

Alexandria ALEX

Alex-ID: agm012149791 · Space group: Cm (#8)

Basic Information

Formula
Pr9Sm5
Alex-ID
agm012149791
Elements
2
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
496.56
ų
Cell a
9.7732
Å
Cell b
9.7732
Å
Cell c
11.6767
Å
α angle
61.46
°
β angle
61.46
°
γ angle
30.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr9Sm5
Pr
9.00 · 64.3%
Sm
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
0.0182
eV/atom
Corrected total energy
-66.4180
eV
Raw total energy
-66.4180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
22.8838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B9_316_spg8

Decomposition

PrSm4 Pr

Computed at

2024-07-13 04:19:16.849456

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: agm012149791).

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 agm012149791
data_agm012149791
_cell_length_a     9.77321
_cell_length_b     9.77321
_cell_length_c     11.67673
_cell_angle_alpha  61.46297
_cell_angle_beta   61.46297
_cell_angle_gamma  30.83670
_cell_volume       496.56342
_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 0.03643 0.03643 0.35568 1.00000
  Pr2 Pr 0.17843 0.17843 0.64351 1.00000
  Pr3 Pr 0.82211 0.82211 0.42639 1.00000
  Pr4 Pr 0.10622 0.10622 0.99944 1.00000
  Pr5 Pr 0.96351 0.96351 0.71675 1.00000
  Pr6 Pr 0.39258 0.39258 0.57125 1.00000
  Pr7 Pr 0.60744 0.60744 0.50045 1.00000
  Pr8 Pr 0.32116 0.32116 0.92984 1.00000
  Pr9 Pr 0.67941 0.67941 0.14226 1.00000
  Sm1 Sm 0.53507 0.53507 0.85900 1.00000
  Sm2 Sm 0.46398 0.46398 0.21288 1.00000
  Sm3 Sm 0.89330 0.89330 0.07211 1.00000
  Sm4 Sm 0.25113 0.25113 0.28481 1.00000
  Sm5 Sm 0.74935 0.74935 0.78563 1.00000
Get direct link