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Pm3Nd6Dy

Alexandria ALEX

Alex-ID: agm005956074 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Nd6Dy
Alex-ID
agm005956074
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.98
ų
Cell a
7.1017
Å
Cell b
12.9956
Å
Cell c
6.7685
Å
α angle
129.13
°
β angle
121.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd6Dy
Pm
3.00 · 30.0%
Nd
6.00 · 60.0%
Dy
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2614
eV/atom
Formation energy
0.2589
eV/atom
Corrected total energy
-44.9013
eV
Raw total energy
-44.9013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
16.8955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1302_spg12

Decomposition

Pm3NdDy4 Pm2Nd Nd

Computed at

2023-09-18 14:39:03

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: agm005956074).

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 agm005956074
data_agm005956074
_cell_length_a     7.10166
_cell_length_b     12.99558
_cell_length_c     6.76850
_cell_angle_alpha  129.12661
_cell_angle_beta   121.64206
_cell_angle_gamma  90.00001
_cell_volume       356.97742
_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 0.80392 0.34173 0.60783 1.00000
  Pm2 Pm 0.19608 0.65827 0.39217 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.28282 0.31130 0.11057 1.00000
  Nd2 Nd 0.17225 0.68870 0.88943 1.00000
  Nd3 Nd 0.71718 0.68870 0.88943 1.00000
  Nd4 Nd 0.82775 0.31130 0.11057 1.00000
  Nd5 Nd 0.33320 0.99299 0.66641 1.00000
  Nd6 Nd 0.66680 0.00701 0.33359 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
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