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Pm7NdDy4

Alexandria ALEX

Alex-ID: agm003669958 · Space group: C2/m (#12)

Basic Information

Formula
Pm7NdDy4
Alex-ID
agm003669958
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.23
ų
Cell a
6.0274
Å
Cell b
11.6796
Å
Cell c
6.7690
Å
α angle
83.16
°
β angle
63.56
°
γ angle
75.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7NdDy4
Pm
7.00 · 58.3%
Nd
1.00 · 8.3%
Dy
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2514
eV/atom
Formation energy
0.2467
eV/atom
Corrected total energy
-53.4816
eV
Raw total energy
-53.4816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
17.7178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Pm3NdDy4 Pm

Computed at

2022-04-27 10:51:03.396929

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: agm003669958).

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 agm003669958
data_agm003669958
_cell_length_a     6.02736
_cell_length_b     11.67965
_cell_length_c     6.76901
_cell_angle_alpha  83.15591
_cell_angle_beta   63.56276
_cell_angle_gamma  75.04689
_cell_volume       412.23387
_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 0.79013 0.92003 0.49970 1.00000
  Pm2 Pm 0.20987 0.07997 0.50030 1.00000
  Pm3 Pm 0.05997 0.67232 0.20773 1.00000
  Pm4 Pm 0.94003 0.32768 0.79227 1.00000
  Pm5 Pm 0.36971 0.50233 0.75825 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Pm7 Pm 0.63029 0.49767 0.24175 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.63703 0.22454 0.50140 1.00000
  Dy2 Dy 0.36297 0.77546 0.49860 1.00000
  Dy3 Dy 0.75134 0.68193 0.81539 1.00000
  Dy4 Dy 0.24866 0.31807 0.18461 1.00000
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