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Pm2PrNd5Y

Alexandria ALEX

Alex-ID: agm005153473 · Space group: I4/mcm (#140)

Basic Information

Formula
Pm2PrNd5Y
Alex-ID
agm005153473
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
636.66
ų
Cell a
8.9885
Å
Cell b
8.9885
Å
Cell c
10.1239
Å
α angle
116.35
°
β angle
116.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2PrNd5Y
Pm
4.00 · 22.2%
Pr
2.00 · 11.1%
Nd
10.00 · 55.6%
Y
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2760
eV/atom
Formation energy
0.2725
eV/atom
Corrected total energy
-84.3156
eV
Raw total energy
-84.3156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.9452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

PmNd3Y4 Pr3Nd3Y2 Pm2Nd Nd

Computed at

2023-01-19 21:23:40.346570

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: agm005153473).

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 agm005153473
data_agm005153473
_cell_length_a     8.98850
_cell_length_b     8.98850
_cell_length_c     10.12389
_cell_angle_alpha  116.35460
_cell_angle_beta   116.35460
_cell_angle_gamma  90.00000
_cell_volume       636.66133
_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 0.11564 0.38436 0.00000 1.00000
  Pm2 Pm 0.61564 0.11564 1.00000 1.00000
  Pm3 Pm 0.38436 0.88436 0.00000 1.00000
  Pm4 Pm 0.88436 0.61564 0.00000 1.00000
  Pr1 Pr 0.25000 0.25000 0.50000 1.00000
  Pr2 Pr 0.75000 0.75000 0.50000 1.00000
  Nd1 Nd 0.92760 0.42760 0.27500 1.00000
  Nd2 Nd 0.65260 0.15260 0.72500 1.00000
  Nd3 Nd 0.07240 0.57240 0.72500 1.00000
  Nd4 Nd 0.15260 0.07240 0.72500 1.00000
  Nd5 Nd 0.57240 0.65260 0.72500 1.00000
  Nd6 Nd 0.84740 0.92760 0.27500 1.00000
  Nd7 Nd 0.42760 0.34740 0.27500 1.00000
  Nd8 Nd 0.34740 0.84740 0.27500 1.00000
  Nd9 Nd 0.50000 0.50000 0.00000 1.00000
  Nd10 Nd 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.25000 0.75000 0.50000 1.00000
  Y2 Y 0.75000 0.25000 0.50000 1.00000
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