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Pr3Sm5Er

Alexandria ALEX

Alex-ID: agm003564971 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Sm5Er
Alex-ID
agm003564971
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
690.59
ų
Cell a
7.7030
Å
Cell b
7.7030
Å
Cell c
13.5182
Å
α angle
71.62
°
β angle
71.62
°
γ angle
99.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Sm5Er
Pr
6.00 · 33.3%
Sm
10.00 · 55.6%
Er
2.00 · 11.1%

Energy & Stability

Energy above hull
0.4993
eV/atom
Formation energy
0.4959
eV/atom
Corrected total energy
-76.1377
eV
Raw total energy
-76.1377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
28.8478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_304_spg12

Decomposition

Pr(SmEr3)2 PrSm4 Pr

Computed at

2022-03-25 07:54:59.777796

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: agm003564971).

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 agm003564971
data_agm003564971
_cell_length_a     7.70303
_cell_length_b     7.70303
_cell_length_c     13.51816
_cell_angle_alpha  71.62019
_cell_angle_beta   71.62019
_cell_angle_gamma  99.48393
_cell_volume       690.58909
_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 0.64329 0.64329 0.76822 1.00000
  Pr2 Pr 0.99964 0.99964 0.25170 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Pr5 Pr 0.35671 0.35671 0.23178 1.00000
  Pr6 Pr 0.00036 0.00036 0.74830 1.00000
  Sm1 Sm 0.94778 0.44676 0.36935 1.00000
  Sm2 Sm 0.25008 0.74992 0.00000 1.00000
  Sm3 Sm 0.67405 0.67405 0.23750 1.00000
  Sm4 Sm 0.34944 0.34944 0.48464 1.00000
  Sm5 Sm 0.65056 0.65056 0.51536 1.00000
  Sm6 Sm 0.32595 0.32595 0.76250 1.00000
  Sm7 Sm 0.44676 0.94778 0.36935 1.00000
  Sm8 Sm 0.74992 0.25008 0.00000 1.00000
  Sm9 Sm 0.05222 0.55324 0.63065 1.00000
  Sm10 Sm 0.55324 0.05222 0.63065 1.00000
  Er1 Er 0.67852 0.67852 0.99311 1.00000
  Er2 Er 0.32148 0.32148 0.00689 1.00000
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