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Pm4Nd8Dy3

Alexandria ALEX

Alex-ID: agm003385474 · Space group: C2/m (#12)

Basic Information

Formula
Pm4Nd8Dy3
Alex-ID
agm003385474
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
522.62
ų
Cell a
6.9073
Å
Cell b
9.3709
Å
Cell c
9.3709
Å
α angle
82.06
°
β angle
111.84
°
γ angle
111.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Nd8Dy3
Pm
4.00 · 26.7%
Nd
8.00 · 53.3%
Dy
3.00 · 20.0%

Energy & Stability

Energy above hull
0.3211
eV/atom
Formation energy
0.3177
eV/atom
Corrected total energy
-66.2270
eV
Raw total energy
-66.2269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
24.1252
Total magnetisation
0.1533
μB

Additional Information

Prototype ID

A3B4C8_70_spg12

Decomposition

Pm3NdDy4 Pm2Nd Nd

Computed at

2022-03-13 10:41:24.465579

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: agm003385474).

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 agm003385474
data_agm003385474
_cell_length_a     6.90728
_cell_length_b     9.37088
_cell_length_c     9.37088
_cell_angle_alpha  82.05819
_cell_angle_beta   111.83888
_cell_angle_gamma  111.83888
_cell_volume       522.61589
_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 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pm4 Pm 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.23749 0.24780 0.24780 1.00000
  Nd2 Nd 0.00000 0.70230 0.29770 1.00000
  Nd3 Nd 0.78960 0.29816 0.29816 1.00000
  Nd4 Nd 0.50000 0.75195 0.24805 1.00000
  Nd5 Nd 0.50000 0.24805 0.75195 1.00000
  Nd6 Nd 0.21040 0.70184 0.70184 1.00000
  Nd7 Nd 0.00000 0.29770 0.70230 1.00000
  Nd8 Nd 0.76251 0.75220 0.75220 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
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