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Pm3(NdCu)4

Alexandria ALEX

Alex-ID: agm003378286 · Space group: Immm (#71)

Basic Information

Formula
Pm3(NdCu)4
Alex-ID
agm003378286
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
290.70
ų
Cell a
4.9539
Å
Cell b
7.5259
Å
Cell c
9.0052
Å
α angle
114.70
°
β angle
105.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(NdCu)4
Pm
3.00 · 27.3%
Nd
4.00 · 36.4%
Cu
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
-0.0136
eV/atom
Corrected total energy
-50.1308
eV
Raw total energy
-50.1308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_73_spg71

Decomposition

NdCu Nd PmCu

Computed at

2022-02-09 02:28:10.794832

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: agm003378286).

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 agm003378286
data_agm003378286
_cell_length_a     4.95389
_cell_length_b     7.52587
_cell_length_c     9.00515
_cell_angle_alpha  114.69984
_cell_angle_beta   105.96551
_cell_angle_gamma  90.00000
_cell_volume       290.70154
_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 0.10103 0.10103 0.20205 1.00000
  Pm2 Pm 0.89897 0.89897 0.79795 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.32943 0.10877 0.65886 1.00000
  Nd2 Nd 0.67057 0.44991 0.34114 1.00000
  Nd3 Nd 0.67057 0.89123 0.34114 1.00000
  Nd4 Nd 0.32943 0.55009 0.65886 1.00000
  Cu1 Cu 0.19962 0.69962 0.39924 1.00000
  Cu2 Cu 0.80038 0.30038 0.60076 1.00000
  Cu3 Cu 0.50000 0.83628 0.00000 1.00000
  Cu4 Cu 0.50000 0.16372 1.00000 1.00000
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