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Pr2Sm2Er3

Alexandria ALEX

Alex-ID: agm010095159 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Sm2Er3
Alex-ID
agm010095159
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.96
ų
Cell a
6.2321
Å
Cell b
6.2321
Å
Cell c
8.0473
Å
α angle
82.55
°
β angle
97.45
°
γ angle
131.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm2Er3
Pr
2.00 · 28.6%
Sm
2.00 · 28.6%
Er
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
0.0249
eV/atom
Corrected total energy
-32.5289
eV
Raw total energy
-32.5289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

Pr(SmEr3)2 PrSm4 Pr

Computed at

2025-05-26 14:58:15

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: agm010095159).

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 agm010095159
data_agm010095159
_cell_length_a     6.23208
_cell_length_b     6.23208
_cell_length_c     8.04733
_cell_angle_alpha  82.54922
_cell_angle_beta   97.45078
_cell_angle_gamma  131.70782
_cell_volume       230.96435
_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 0.42865 0.57135 0.78099 1.00000
  Pr2 Pr 0.57135 0.42865 0.21901 1.00000
  Sm1 Sm 0.14382 0.85618 0.92782 1.00000
  Sm2 Sm 0.85618 0.14382 0.07218 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.28543 0.71457 0.35945 1.00000
  Er3 Er 0.71457 0.28543 0.64055 1.00000
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