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Pm3(NdPb2)2

Alexandria ALEX

Alex-ID: agm005685373 · Space group: P2_1/c (#14)

Basic Information

Formula
Pm3(NdPb2)2
Alex-ID
agm005685373
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
577.42
ų
Cell a
8.3300
Å
Cell b
8.6642
Å
Cell c
8.6171
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(NdPb2)2
Pm
6.00 · 33.3%
Nd
4.00 · 22.2%
Pb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5871
eV/atom
Corrected total energy
-87.8282
eV
Raw total energy
-87.8282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7940
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Pm3(NdPb2)2

Computed at

2023-06-27 12:03:26.673807

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: agm005685373).

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 agm005685373
data_agm005685373
_cell_length_a     8.33000
_cell_length_b     8.66417
_cell_length_c     8.61709
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.80429
_cell_volume       577.42388
_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 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.73372 0.24224 0.83785 1.00000
  Pm4 Pm 0.76628 0.75776 0.33785 1.00000
  Pm5 Pm 0.26628 0.75776 0.16215 1.00000
  Pm6 Pm 0.23372 0.24224 0.66215 1.00000
  Nd1 Nd 0.55832 0.19606 0.31970 1.00000
  Nd2 Nd 0.94168 0.80394 0.81970 1.00000
  Nd3 Nd 0.44168 0.80394 0.68030 1.00000
  Nd4 Nd 0.05832 0.19606 0.18030 1.00000
  Pb1 Pb 0.82596 0.08531 0.53658 1.00000
  Pb2 Pb 0.67404 0.91469 0.03658 1.00000
  Pb3 Pb 0.17404 0.91469 0.46342 1.00000
  Pb4 Pb 0.32596 0.08531 0.96342 1.00000
  Pb5 Pb 0.86230 0.48798 0.13951 1.00000
  Pb6 Pb 0.63770 0.51202 0.63951 1.00000
  Pb7 Pb 0.13770 0.51202 0.86049 1.00000
  Pb8 Pb 0.36230 0.48798 0.36049 1.00000
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