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Nd5(PbO6)2

Alexandria ALEX

Alex-ID: agm005671902 · Space group: C2/m (#12)

Basic Information

Formula
Nd5(PbO6)2
Alex-ID
agm005671902
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.55
ų
Cell a
6.3224
Å
Cell b
7.2585
Å
Cell c
7.7270
Å
α angle
105.64
°
β angle
90.00
°
γ angle
115.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5(PbO6)2
Nd
5.00 · 26.3%
Pb
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
-2.9044
eV/atom
Corrected total energy
-145.9606
eV
Raw total energy
-137.5332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
17.6664
Total magnetisation
1.2204
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

Nd2Pb2O7 Nd2O3 NdO2

Computed at

2023-06-26 02:17:37.785996

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: agm005671902).

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 agm005671902
data_agm005671902
_cell_length_a     6.32239
_cell_length_b     7.25848
_cell_length_c     7.72699
_cell_angle_alpha  105.63857
_cell_angle_beta   90.00000
_cell_angle_gamma  115.81825
_cell_volume       304.55444
_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
  Nd1 Nd 0.30090 0.60181 0.63845 1.00000
  Nd2 Nd 0.30372 0.60744 0.16329 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.69628 0.39256 0.83671 1.00000
  Nd5 Nd 0.69910 0.39819 0.36155 1.00000
  Pb1 Pb 0.75518 1.00000 1.00000 1.00000
  Pb2 Pb 0.24482 0.00000 0.00000 1.00000
  O1 O 0.99769 0.99539 0.19595 1.00000
  O2 O 0.09914 0.65466 0.90828 1.00000
  O3 O 0.55552 0.65466 0.90828 1.00000
  O4 O 0.09414 0.69074 0.42783 1.00000
  O5 O 0.59660 0.69074 0.42783 1.00000
  O6 O 0.50152 0.00303 0.80105 1.00000
  O7 O 0.49848 0.99697 0.19895 1.00000
  O8 O 0.90586 0.30926 0.57217 1.00000
  O9 O 0.40340 0.30926 0.57217 1.00000
  O10 O 0.90086 0.34534 0.09172 1.00000
  O11 O 0.44448 0.34534 0.09172 1.00000
  O12 O 0.00231 0.00461 0.80405 1.00000
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