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Pm5NdPb6

Alexandria ALEX

Alex-ID: agm006116829 · Space group: Immm (#71)

Basic Information

Formula
Pm5NdPb6
Alex-ID
agm006116829
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
356.81
ų
Cell a
5.0356
Å
Cell b
9.1942
Å
Cell c
9.3073
Å
α angle
60.40
°
β angle
74.61
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5NdPb6
Pb
6.00 · 50.0%
Nd
1.00 · 8.3%
Pm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-0.5065
eV/atom
Corrected total energy
-56.8535
eV
Raw total energy
-56.8535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
11.6270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Pm3NdPb4 Pm5Pb4 PmPb2

Computed at

2023-09-02 11:52:22.823241

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: agm006116829).

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 agm006116829
data_agm006116829
_cell_length_a     5.03565
_cell_length_b     9.19422
_cell_length_c     9.30730
_cell_angle_alpha  60.39783
_cell_angle_beta   74.61386
_cell_angle_gamma  89.99128
_cell_volume       356.81220
_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
  Pb1 Pb 0.83288 0.58255 0.33409 1.00000
  Pb2 Pb 0.83285 0.08339 0.33409 1.00000
  Pb3 Pb 0.49998 0.74908 0.00001 1.00000
  Pb4 Pb 0.50002 0.25092 0.99999 1.00000
  Pb5 Pb 0.16715 0.91661 0.66591 1.00000
  Pb6 Pb 0.16712 0.41745 0.66591 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.66682 0.16673 0.66652 1.00000
  Pm2 Pm 0.33313 0.33318 0.33367 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.66687 0.66682 0.66633 1.00000
  Pm5 Pm 0.33318 0.83327 0.33348 1.00000
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