Navigation

HEAS Data Platform · Materials Science Database

Pm8Nd2Pb

Alexandria ALEX

Alex-ID: agm003523972 · Space group: C2/m (#12)

Basic Information

Formula
Pm8Nd2Pb
Alex-ID
agm003523972
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.76
ų
Cell a
5.0487
Å
Cell b
8.1392
Å
Cell c
9.6113
Å
α angle
104.65
°
β angle
105.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Nd2Pb
Pm
8.00 · 72.7%
Nd
2.00 · 18.2%
Pb
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-0.0773
eV/atom
Corrected total energy
-52.1081
eV
Raw total energy
-52.1081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
14.6610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

Pm5Pb3 Pm Pm2Nd

Computed at

2022-03-16 01:09:01.118202

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: agm003523972).

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 agm003523972
data_agm003523972
_cell_length_a     5.04870
_cell_length_b     8.13923
_cell_length_c     9.61134
_cell_angle_alpha  104.65023
_cell_angle_beta   105.22693
_cell_angle_gamma  90.00000
_cell_volume       367.76407
_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 0.41074 0.55944 0.82147 1.00000
  Pm2 Pm 0.67876 0.90760 0.35753 1.00000
  Pm3 Pm 0.86362 0.82159 0.72725 1.00000
  Pm4 Pm 0.95637 0.27211 0.91273 1.00000
  Pm5 Pm 0.13638 0.17841 0.27275 1.00000
  Pm6 Pm 0.32124 0.09240 0.64247 1.00000
  Pm7 Pm 0.58926 0.44056 0.17853 1.00000
  Pm8 Pm 0.04363 0.72789 0.08727 1.00000
  Nd1 Nd 0.77697 0.36585 0.55394 1.00000
  Nd2 Nd 0.22303 0.63415 0.44606 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
Get direct link