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PrSmEr4

Alexandria ALEX

Alex-ID: agm005750232 · Space group: C2/m (#12)

Basic Information

Formula
PrSmEr4
Alex-ID
agm005750232
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.36
ų
Cell a
5.0154
Å
Cell b
7.9674
Å
Cell c
11.2744
Å
α angle
148.08
°
β angle
89.96
°
γ angle
108.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSmEr4
Pr
1.00 · 16.7%
Sm
1.00 · 16.7%
Er
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
0.0244
eV/atom
Corrected total energy
-27.6123
eV
Raw total energy
-27.6123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
8.0619
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_1110_spg12

Decomposition

Pr2SmEr6 Pr(SmEr3)2

Computed at

2023-08-05 03:31:47.018801

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: agm005750232).

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 agm005750232
data_agm005750232
_cell_length_a     5.01543
_cell_length_b     7.96744
_cell_length_c     11.27439
_cell_angle_alpha  148.08315
_cell_angle_beta   89.96285
_cell_angle_gamma  108.38164
_cell_volume       191.36245
_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 0.99999 0.99999 1.00000 1.00000
  Sm1 Sm 0.49998 0.99998 0.49998 1.00000
  Er1 Er 0.83430 0.66921 0.50200 1.00000
  Er2 Er 0.16568 0.33076 0.49798 1.00000
  Er3 Er 0.33318 0.66682 0.00184 1.00000
  Er4 Er 0.66679 0.33314 0.99814 1.00000
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