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Pr11Sm2

Alexandria ALEX

Alex-ID: agm010228541 · Space group: P-1 (#2)

Basic Information

Formula
Pr11Sm2
Alex-ID
agm010228541
Elements
2
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
467.06
ų
Cell a
6.4140
Å
Cell b
6.4127
Å
Cell c
11.7174
Å
α angle
89.99
°
β angle
100.47
°
γ angle
99.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr11Sm2
Pr
11.00 · 84.6%
Sm
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
0.0172
eV/atom
Corrected total energy
-61.8474
eV
Raw total energy
-61.8474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.4718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B11_9_spg2

Decomposition

PrSm4 Pr

Computed at

2024-05-05 07:02:53.948065

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: agm010228541).

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 agm010228541
data_agm010228541
_cell_length_a     6.41401
_cell_length_b     6.41270
_cell_length_c     11.71743
_cell_angle_alpha  89.98879
_cell_angle_beta   100.46874
_cell_angle_gamma  99.60355
_cell_volume       467.06137
_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 0.38436 0.23090 0.03868 1.00000
  Pr3 Pr 0.61564 0.76910 0.96132 1.00000
  Pr4 Pr 0.15355 0.69245 0.11653 1.00000
  Pr5 Pr 0.84645 0.30755 0.88347 1.00000
  Pr6 Pr 0.69200 0.61584 0.27119 1.00000
  Pr7 Pr 0.30800 0.38416 0.72881 1.00000
  Pr8 Pr 0.92285 0.15541 0.19340 1.00000
  Pr9 Pr 0.46067 0.07858 0.34728 1.00000
  Pr10 Pr 0.53933 0.92142 0.65272 1.00000
  Pr11 Pr 0.07715 0.84459 0.80660 1.00000
  Sm1 Sm 0.76923 0.46122 0.57601 1.00000
  Sm2 Sm 0.23077 0.53878 0.42399 1.00000
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