Navigation

HEAS Data Platform · Materials Science Database

Pm(NdPb)3

Alexandria ALEX

Alex-ID: agm003545952 · Space group: C2/m (#12)

Basic Information

Formula
Pm(NdPb)3
Alex-ID
agm003545952
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
493.96
ų
Cell a
8.1271
Å
Cell b
8.1271
Å
Cell c
8.1506
Å
α angle
89.13
°
β angle
89.13
°
γ angle
113.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(NdPb)3
Pm
2.00 · 14.3%
Nd
6.00 · 42.9%
Pb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2947
eV/atom
Formation energy
-0.2847
eV/atom
Corrected total energy
-64.3715
eV
Raw total energy
-64.3714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0528
eV
DOS at Fermi level
10.9127
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB3C3_316_spg12

Decomposition

Pm4Pb3 Nd4Pb3

Computed at

2022-04-03 04:19:55.487188

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: agm003545952).

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 agm003545952
data_agm003545952
_cell_length_a     8.12706
_cell_length_b     8.12706
_cell_length_c     8.15055
_cell_angle_alpha  89.13159
_cell_angle_beta   89.13159
_cell_angle_gamma  113.37547
_cell_volume       493.96450
_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 0.70688 0.70688 0.91647 1.00000
  Pm2 Pm 0.29312 0.29312 0.08353 1.00000
  Nd1 Nd 0.63378 0.63378 0.37037 1.00000
  Nd2 Nd 0.15375 0.84625 0.50000 1.00000
  Nd3 Nd 0.84625 0.15375 0.50000 1.00000
  Nd4 Nd 0.22097 0.77903 0.00000 1.00000
  Nd5 Nd 0.77903 0.22097 0.00000 1.00000
  Nd6 Nd 0.36622 0.36622 0.62963 1.00000
  Pb1 Pb 0.95016 0.95016 0.20184 1.00000
  Pb2 Pb 0.83820 0.48922 0.68620 1.00000
  Pb3 Pb 0.48922 0.83820 0.68620 1.00000
  Pb4 Pb 0.16180 0.51078 0.31380 1.00000
  Pb5 Pb 0.51078 0.16180 0.31380 1.00000
  Pb6 Pb 0.04984 0.04984 0.79816 1.00000
Get direct link