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Pm2NdDy5Y

Alexandria ALEX

Alex-ID: agm005146464 · Space group: I4/mcm (#140)

Basic Information

Formula
Pm2NdDy5Y
Alex-ID
agm005146464
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
593.76
ų
Cell a
8.7617
Å
Cell b
8.7617
Å
Cell c
9.9100
Å
α angle
116.24
°
β angle
116.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2NdDy5Y
Pm
4.00 · 22.2%
Nd
2.00 · 11.1%
Dy
10.00 · 55.6%
Y
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2730
eV/atom
Formation energy
0.2670
eV/atom
Corrected total energy
-82.7042
eV
Raw total energy
-82.7041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.8394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

PmNdDy4 PmDy8 Pm3NdDy4 Pm(NdY3)2

Computed at

2023-01-19 20:08:04.082183

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: agm005146464).

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 agm005146464
data_agm005146464
_cell_length_a     8.76167
_cell_length_b     8.76167
_cell_length_c     9.91000
_cell_angle_alpha  116.23552
_cell_angle_beta   116.23552
_cell_angle_gamma  90.00000
_cell_volume       593.76498
_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 0.11629 0.38371 0.00000 1.00000
  Pm2 Pm 0.61629 0.11629 1.00000 1.00000
  Pm3 Pm 0.38371 0.88371 0.00000 1.00000
  Pm4 Pm 0.88371 0.61629 0.00000 1.00000
  Nd1 Nd 0.25000 0.25000 0.50000 1.00000
  Nd2 Nd 0.75000 0.75000 0.50000 1.00000
  Dy1 Dy 0.92678 0.42678 0.27376 1.00000
  Dy2 Dy 0.65302 0.15302 0.72624 1.00000
  Dy3 Dy 0.07322 0.57322 0.72624 1.00000
  Dy4 Dy 0.15302 0.07322 0.72624 1.00000
  Dy5 Dy 0.57322 0.65302 0.72624 1.00000
  Dy6 Dy 0.84698 0.92678 0.27376 1.00000
  Dy7 Dy 0.42678 0.34698 0.27376 1.00000
  Dy8 Dy 0.34698 0.84698 0.27376 1.00000
  Dy9 Dy 0.50000 0.50000 0.00000 1.00000
  Dy10 Dy 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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