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Pm3(NdDy2)4

Alexandria ALEX

Alex-ID: agm003385477 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(NdDy2)4
Alex-ID
agm003385477
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
512.82
ų
Cell a
6.8152
Å
Cell b
9.3414
Å
Cell c
9.3414
Å
α angle
87.25
°
β angle
111.43
°
γ angle
111.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(NdDy2)4
Pm
3.00 · 20.0%
Nd
4.00 · 26.7%
Dy
8.00 · 53.3%

Energy & Stability

Energy above hull
0.3640
eV/atom
Formation energy
0.3581
eV/atom
Corrected total energy
-64.8003
eV
Raw total energy
-64.8003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.9439
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

A3B4C8_67_spg12

Decomposition

PmNd3Dy4 PmNdDy4 Pm3NdDy4

Computed at

2022-03-13 09:56:33.132742

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: agm003385477).

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 agm003385477
data_agm003385477
_cell_length_a     6.81520
_cell_length_b     9.34142
_cell_length_c     9.34142
_cell_angle_alpha  87.24531
_cell_angle_beta   111.42848
_cell_angle_gamma  111.42848
_cell_volume       512.82222
_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 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.52793 0.26792 0.26792 1.00000
  Dy2 Dy 0.00000 0.64012 0.35988 1.00000
  Dy3 Dy 0.00632 0.26874 0.26874 1.00000
  Dy4 Dy 0.50000 0.74317 0.25683 1.00000
  Dy5 Dy 0.50000 0.25683 0.74317 1.00000
  Dy6 Dy 0.99368 0.73126 0.73126 1.00000
  Dy7 Dy 0.00000 0.35988 0.64012 1.00000
  Dy8 Dy 0.47207 0.73208 0.73208 1.00000
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