Navigation

HEAS Data Platform · Materials Science Database

Pm3Nd2Dy7

Alexandria ALEX

Alex-ID: agm005609864 · Space group: P2/m (#10)

Basic Information

Formula
Pm3Nd2Dy7
Alex-ID
agm005609864
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
396.73
ų
Cell a
3.5464
Å
Cell b
6.3822
Å
Cell c
18.0892
Å
α angle
75.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd2Dy7
Pm
3.00 · 25.0%
Nd
2.00 · 16.7%
Dy
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
0.0835
eV/atom
Corrected total energy
-55.0205
eV
Raw total energy
-55.0205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
17.6534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

PmNd3Dy4 PmNdDy4 Pm3NdDy4

Computed at

2023-06-13 12:34:49.573137

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: agm005609864).

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 agm005609864
data_agm005609864
_cell_length_a     3.54636
_cell_length_b     6.38217
_cell_length_c     18.08916
_cell_angle_alpha  75.69464
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       396.72528
_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 0.00000 0.11279 0.34073 1.00000
  Pm3 Pm 0.00000 0.88721 0.65927 1.00000
  Nd1 Nd 0.50000 0.61740 0.32671 1.00000
  Nd2 Nd 0.50000 0.38260 0.67329 1.00000
  Dy1 Dy 0.50000 0.24491 0.50017 1.00000
  Dy2 Dy 0.50000 0.75509 0.49983 1.00000
  Dy3 Dy 0.00000 0.56365 0.16361 1.00000
  Dy4 Dy 0.00000 0.00000 0.00000 1.00000
  Dy5 Dy 0.00000 0.43635 0.83639 1.00000
  Dy6 Dy 0.50000 0.93899 0.83484 1.00000
  Dy7 Dy 0.50000 0.06101 0.16516 1.00000
Get direct link