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Pr3(SmEr)2

Alexandria ALEX

Alex-ID: agm003306552 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(SmEr)2
Alex-ID
agm003306552
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.25
ų
Cell a
3.5485
Å
Cell b
8.6418
Å
Cell c
9.0709
Å
α angle
118.11
°
β angle
101.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(SmEr)2
Pr
3.00 · 42.9%
Sm
2.00 · 28.6%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1219
eV/atom
Formation energy
0.1188
eV/atom
Corrected total energy
-32.0928
eV
Raw total energy
-32.0928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_210_spg12

Decomposition

Pr(SmEr3)2 PrSm4 Pr

Computed at

2022-02-03 21:14:46.167295

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: agm003306552).

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 agm003306552
data_agm003306552
_cell_length_a     3.54852
_cell_length_b     8.64182
_cell_length_c     9.07092
_cell_angle_alpha  118.11015
_cell_angle_beta   101.27969
_cell_angle_gamma  90.00000
_cell_volume       239.24558
_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 0.50000 0.00000 1.00000
  Pr2 Pr 0.21367 0.79541 0.42735 1.00000
  Pr3 Pr 0.78633 0.20459 0.57265 1.00000
  Sm1 Sm 0.56441 0.91136 0.12882 1.00000
  Sm2 Sm 0.43559 0.08864 0.87118 1.00000
  Er1 Er 0.85470 0.67189 0.70940 1.00000
  Er2 Er 0.14530 0.32811 0.29060 1.00000
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