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Ce(Pr4Sm)2

Alexandria ALEX

Alex-ID: agm005993523 · Space group: Immm (#71)

Basic Information

Formula
Ce(Pr4Sm)2
Alex-ID
agm005993523
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
390.76
ų
Cell a
5.7846
Å
Cell b
8.3347
Å
Cell c
9.5614
Å
α angle
115.84
°
β angle
107.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Pr4Sm)2
Ce
1.00 · 9.1%
Pr
8.00 · 72.7%
Sm
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1181
eV/atom
Formation energy
0.1172
eV/atom
Corrected total energy
-52.3630
eV
Raw total energy
-52.3630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
19.8121
Total magnetisation
0.9910
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

PrSm4 Ce Pr

Computed at

2023-09-25 11:52:13

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: agm005993523).

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 agm005993523
data_agm005993523
_cell_length_a     5.78463
_cell_length_b     8.33466
_cell_length_c     9.56140
_cell_angle_alpha  115.83893
_cell_angle_beta   107.60777
_cell_angle_gamma  90.00000
_cell_volume       390.75880
_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
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.63443 0.84327 0.26886 1.00000
  Pr2 Pr 0.36558 0.57442 0.73115 1.00000
  Pr3 Pr 0.16129 0.16129 0.32258 1.00000
  Pr4 Pr 0.99999 0.28745 0.99999 1.00000
  Pr5 Pr 0.83871 0.83871 0.67742 1.00000
  Pr6 Pr 0.63442 0.42558 0.26885 1.00000
  Pr7 Pr 0.36557 0.15673 0.73114 1.00000
  Pr8 Pr 0.00000 0.71255 0.00001 1.00000
  Sm1 Sm 0.19990 0.69989 0.39980 1.00000
  Sm2 Sm 0.80010 0.30011 0.60020 1.00000
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