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Pm(Nd2Y)6

Alexandria ALEX

Alex-ID: agm006114629 · Space group: R-3m (#166)

Basic Information

Formula
Pm(Nd2Y)6
Alex-ID
agm006114629
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
675.93
ų
Cell a
8.9110
Å
Cell b
8.9110
Å
Cell c
8.9110
Å
α angle
99.34
°
β angle
99.34
°
γ angle
99.34
°

Composition

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

Energy & Stability

Energy above hull
0.1961
eV/atom
Formation energy
0.1910
eV/atom
Corrected total energy
-97.1687
eV
Raw total energy
-97.1687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.8070
Total magnetisation
-0.0027
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

NdY2 PmNd3Y4 Nd

Computed at

2023-08-30 03:10:33.680325

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: agm006114629).

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 agm006114629
data_agm006114629
_cell_length_a     8.91102
_cell_length_b     8.91102
_cell_length_c     8.91102
_cell_angle_alpha  99.33639
_cell_angle_beta   99.33639
_cell_angle_gamma  99.33639
_cell_volume       675.92667
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.75682 0.24318 0.50000 1.00000
  Nd2 Nd 0.35260 0.07954 0.35260 1.00000
  Nd3 Nd 0.35260 0.35260 0.07954 1.00000
  Nd4 Nd 0.92046 0.64740 0.64740 1.00000
  Nd5 Nd 0.64740 0.64740 0.92046 1.00000
  Nd6 Nd 0.64740 0.92046 0.64740 1.00000
  Nd7 Nd 0.50000 0.75682 0.24318 1.00000
  Nd8 Nd 0.24318 0.50000 0.75682 1.00000
  Nd9 Nd 0.24318 0.75682 0.50000 1.00000
  Nd10 Nd 0.50000 0.24318 0.75682 1.00000
  Nd11 Nd 0.75682 0.50000 0.24318 1.00000
  Nd12 Nd 0.07954 0.35260 0.35260 1.00000
  Y1 Y 0.90041 0.33593 0.90041 1.00000
  Y2 Y 0.90041 0.90041 0.33593 1.00000
  Y3 Y 0.33593 0.90041 0.90041 1.00000
  Y4 Y 0.09959 0.09959 0.66407 1.00000
  Y5 Y 0.09959 0.66407 0.09959 1.00000
  Y6 Y 0.66407 0.09959 0.09959 1.00000
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