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PrNdSm4

Alexandria ALEX

Alex-ID: agm024489279 · Space group: Cmcm (#63)

Basic Information

Formula
PrNdSm4
Alex-ID
agm024489279
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
413.07
ų
Cell a
9.6892
Å
Cell b
9.6892
Å
Cell c
11.8772
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNdSm4
Pr
2.00 · 16.7%
Nd
2.00 · 16.7%
Sm
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
0.0039
eV/atom
Corrected total energy
-56.8542
eV
Raw total energy
-56.8542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
14.8032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_4226_spg63

Decomposition

Nd PrSm4

Computed at

2025-02-28 15:56:31

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: agm024489279).

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 agm024489279
data_agm024489279
_cell_length_a     9.68924
_cell_length_b     9.68924
_cell_length_c     11.87722
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.25689
_cell_volume       413.06513
_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 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.55624 0.44376 0.25000 1.00000
  Nd2 Nd 0.44376 0.55624 0.75000 1.00000
  Sm1 Sm 0.22272 0.77728 0.25000 1.00000
  Sm2 Sm 0.77728 0.22272 0.75000 1.00000
  Sm3 Sm 0.33237 0.66763 0.00022 1.00000
  Sm4 Sm 0.66763 0.33237 0.99978 1.00000
  Sm5 Sm 0.66763 0.33237 0.50022 1.00000
  Sm6 Sm 0.33237 0.66763 0.49978 1.00000
  Sm7 Sm 0.88791 0.11209 0.25000 1.00000
  Sm8 Sm 0.11209 0.88791 0.75000 1.00000
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