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Pr(Nd2Y)6

Alexandria ALEX

Alex-ID: agm006114616 · Space group: R-3m (#166)

Basic Information

Formula
Pr(Nd2Y)6
Alex-ID
agm006114616
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
678.11
ų
Cell a
8.9157
Å
Cell b
8.9157
Å
Cell c
8.9157
Å
α angle
99.18
°
β angle
99.18
°
γ angle
99.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Nd2Y)6
Pr
1.00 · 5.3%
Nd
12.00 · 63.2%
Y
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1952
eV/atom
Formation energy
0.1902
eV/atom
Corrected total energy
-97.2163
eV
Raw total energy
-97.2163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
38.2051
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

PrNd3Y4 NdY2 Nd

Computed at

2023-08-30 03:27:28.173298

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: agm006114616).

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 agm006114616
data_agm006114616
_cell_length_a     8.91568
_cell_length_b     8.91568
_cell_length_c     8.91568
_cell_angle_alpha  99.17950
_cell_angle_beta   99.17949
_cell_angle_gamma  99.17949
_cell_volume       678.11064
_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
  Nd1 Nd 0.75665 0.24335 0.50000 1.00000
  Nd2 Nd 0.35314 0.07967 0.35314 1.00000
  Nd3 Nd 0.35314 0.35314 0.07967 1.00000
  Nd4 Nd 0.92033 0.64686 0.64686 1.00000
  Nd5 Nd 0.64686 0.64686 0.92033 1.00000
  Nd6 Nd 0.64686 0.92033 0.64686 1.00000
  Nd7 Nd 0.50000 0.75665 0.24335 1.00000
  Nd8 Nd 0.24335 0.50000 0.75665 1.00000
  Nd9 Nd 0.24335 0.75665 0.50000 1.00000
  Nd10 Nd 0.50000 0.24335 0.75665 1.00000
  Nd11 Nd 0.75665 0.50000 0.24335 1.00000
  Nd12 Nd 0.07967 0.35314 0.35314 1.00000
  Y1 Y 0.89968 0.33712 0.89968 1.00000
  Y2 Y 0.89968 0.89968 0.33712 1.00000
  Y3 Y 0.33712 0.89968 0.89968 1.00000
  Y4 Y 0.10032 0.10032 0.66288 1.00000
  Y5 Y 0.10032 0.66288 0.10032 1.00000
  Y6 Y 0.66288 0.10032 0.10032 1.00000
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