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PrNdSm3Dy

Alexandria ALEX

Alex-ID: agm024050090 · Space group: Cmcm (#63)

Basic Information

Formula
PrNdSm3Dy
Alex-ID
agm024050090
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
408.14
ų
Cell a
9.6571
Å
Cell b
9.6571
Å
Cell c
11.8132
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNdSm3Dy
Pr
2.00 · 16.7%
Nd
2.00 · 16.7%
Sm
6.00 · 50.0%
Dy
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
0.0038
eV/atom
Corrected total energy
-56.6153
eV
Raw total energy
-56.6152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
14.6399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

PrNd3Dy4 PrSm4 Nd

Computed at

2025-02-22 02:36:30

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: agm024050090).

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 agm024050090
data_agm024050090
_cell_length_a     9.65715
_cell_length_b     9.65715
_cell_length_c     11.81316
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.25578
_cell_volume       408.14020
_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 0.22158 0.77842 0.25000 1.00000
  Pr2 Pr 0.77842 0.22158 0.75000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.33391 0.66609 0.00085 1.00000
  Sm2 Sm 0.66609 0.33391 0.99915 1.00000
  Sm3 Sm 0.66609 0.33391 0.50085 1.00000
  Sm4 Sm 0.33391 0.66609 0.49915 1.00000
  Sm5 Sm 0.89072 0.10928 0.25000 1.00000
  Sm6 Sm 0.10928 0.89072 0.75000 1.00000
  Dy1 Dy 0.55525 0.44475 0.25000 1.00000
  Dy2 Dy 0.44475 0.55525 0.75000 1.00000
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