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PmNd3Dy4

Alexandria ALEX

Alex-ID: agm017152218 · Space group: C2/m (#12)

Basic Information

Formula
PmNd3Dy4
Alex-ID
agm017152218
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.37
ų
Cell a
12.1625
Å
Cell b
12.1625
Å
Cell c
6.2715
Å
α angle
75.07
°
β angle
104.93
°
γ angle
162.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd3Dy4
Pm
1.00 · 12.5%
Nd
3.00 · 37.5%
Dy
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0057
eV/atom
Corrected total energy
-37.5284
eV
Raw total energy
-37.5284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
8.4925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_215_spg10

Decomposition

PmNd3Dy4

Computed at

2025-07-01 06:40:53

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: agm017152218).

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 agm017152218
data_agm017152218
_cell_length_a     12.16248
_cell_length_b     12.16248
_cell_length_c     6.27152
_cell_angle_alpha  75.07138
_cell_angle_beta   104.92862
_cell_angle_gamma  162.83295
_cell_volume       264.36777
_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 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.25011 0.74989 0.25013 1.00000
  Nd3 Nd 0.74989 0.25011 0.74987 1.00000
  Dy1 Dy 0.62493 0.37507 0.28898 1.00000
  Dy2 Dy 0.37507 0.62493 0.71102 1.00000
  Dy3 Dy 0.87517 0.12483 0.21141 1.00000
  Dy4 Dy 0.12483 0.87517 0.78859 1.00000
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