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PrNd6Sm

Alexandria ALEX

Alex-ID: agm005779218 · Space group: Fmmm (#69)

Basic Information

Formula
PrNd6Sm
Alex-ID
agm005779218
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
282.23
ų
Cell a
6.3740
Å
Cell b
6.3738
Å
Cell c
8.2322
Å
α angle
105.03
°
β angle
105.03
°
γ angle
109.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd6Sm
Pr
1.00 · 12.5%
Nd
6.00 · 75.0%
Sm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
0.0188
eV/atom
Corrected total energy
-37.9915
eV
Raw total energy
-37.9915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
13.7109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_232_spg69

Decomposition

PrNd2 Nd PrSm4

Computed at

2023-07-25 01:42:13.117055

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: agm005779218).

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 agm005779218
data_agm005779218
_cell_length_a     6.37396
_cell_length_b     6.37375
_cell_length_c     8.23223
_cell_angle_alpha  105.03164
_cell_angle_beta   105.03247
_cell_angle_gamma  109.27180
_cell_volume       282.22907
_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 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.62491 0.12491 0.24984 1.00000
  Nd2 Nd 0.87506 0.37510 0.75016 1.00000
  Nd3 Nd 0.24986 0.24991 0.49979 1.00000
  Nd4 Nd 0.12494 0.62490 0.24984 1.00000
  Nd5 Nd 0.37509 0.87509 0.75016 1.00000
  Nd6 Nd 0.75014 0.75009 0.50021 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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