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Pm2Nd3Pb4

Alexandria ALEX

Alex-ID: agm005685361 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Nd3Pb4
Alex-ID
agm005685361
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.58
ų
Cell a
5.0655
Å
Cell b
6.9149
Å
Cell c
8.9214
Å
α angle
103.53
°
β angle
106.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd3Pb4
Pm
2.00 · 22.2%
Nd
3.00 · 33.3%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0977
eV/atom
Formation energy
-0.4865
eV/atom
Corrected total energy
-43.0304
eV
Raw total energy
-43.0304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_7_spg12

Decomposition

Pm3(NdPb2)2 Nd5Pb4

Computed at

2023-06-27 12:07:26.327848

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: agm005685361).

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 agm005685361
data_agm005685361
_cell_length_a     5.06555
_cell_length_b     6.91488
_cell_length_c     8.92141
_cell_angle_alpha  103.52804
_cell_angle_beta   106.49301
_cell_angle_gamma  90.00004
_cell_volume       290.58480
_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 0.66586 0.08229 0.33173 1.00000
  Pm2 Pm 0.33414 0.91771 0.66827 1.00000
  Nd1 Nd 0.11344 0.57611 0.22689 1.00000
  Nd2 Nd 0.88656 0.42389 0.77311 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.49461 0.71577 0.98923 1.00000
  Pb2 Pb 0.25270 0.30778 0.50540 1.00000
  Pb3 Pb 0.50539 0.28423 0.01077 1.00000
  Pb4 Pb 0.74730 0.69222 0.49460 1.00000
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