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Pm(NdY)5

Alexandria ALEX

Alex-ID: agm003672916 · Space group: C2/m (#12)

Basic Information

Formula
Pm(NdY)5
Alex-ID
agm003672916
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.27
ų
Cell a
6.1060
Å
Cell b
9.8444
Å
Cell c
7.0252
Å
α angle
107.32
°
β angle
90.00
°
γ angle
108.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(NdY)5
Pm
1.00 · 9.1%
Nd
5.00 · 45.5%
Y
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2639
eV/atom
Formation energy
0.2563
eV/atom
Corrected total energy
-58.1083
eV
Raw total energy
-58.1083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
19.6258
Total magnetisation
0.7989
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

NdY2 PmNd3Y4 Nd

Computed at

2022-04-09 18:48:23.860978

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: agm003672916).

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 agm003672916
data_agm003672916
_cell_length_a     6.10600
_cell_length_b     9.84435
_cell_length_c     7.02517
_cell_angle_alpha  107.31970
_cell_angle_beta   90.00000
_cell_angle_gamma  108.06690
_cell_volume       381.26936
_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 0.67214 0.34427 0.19213 1.00000
  Nd2 Nd 0.62623 0.25246 0.64786 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.37377 0.74754 0.35214 1.00000
  Nd5 Nd 0.32786 0.65573 0.80787 1.00000
  Y1 Y 0.82576 0.65152 0.07864 1.00000
  Y2 Y 0.82136 0.64271 0.58320 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Y4 Y 0.17864 0.35729 0.41680 1.00000
  Y5 Y 0.17424 0.34848 0.92136 1.00000
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