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Pr2Sm7

Alexandria ALEX

Alex-ID: agm009263291 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Sm7
Alex-ID
agm009263291
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.64
ų
Cell a
8.1465
Å
Cell b
8.1465
Å
Cell c
8.1719
Å
α angle
72.51
°
β angle
72.51
°
γ angle
36.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm7
Pr
2.00 · 22.2%
Sm
7.00 · 77.8%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
0.0196
eV/atom
Corrected total energy
-42.4562
eV
Raw total energy
-42.4562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_151_spg2

Decomposition

PrSm4 Pr

Computed at

2024-05-15 10:13:54.106231

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: agm009263291).

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 agm009263291
data_agm009263291
_cell_length_a     8.14654
_cell_length_b     8.14654
_cell_length_c     8.17191
_cell_angle_alpha  72.51474
_cell_angle_beta   72.51474
_cell_angle_gamma  36.86885
_cell_volume       308.64369
_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 0.55561 0.55561 0.66768 1.00000
  Pr2 Pr 0.44439 0.44439 0.33232 1.00000
  Sm1 Sm 0.66713 0.66713 0.00043 1.00000
  Sm2 Sm 0.33287 0.33287 0.99957 1.00000
  Sm3 Sm 0.77741 0.77741 0.33282 1.00000
  Sm4 Sm 0.22259 0.22259 0.66718 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Sm6 Sm 0.88809 0.88809 0.66736 1.00000
  Sm7 Sm 0.11191 0.11191 0.33264 1.00000
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