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Pm3NdPb4

Alexandria ALEX

Alex-ID: agm047974943 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Pm3NdPb4
Alex-ID
agm047974943
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
251.08
ų
Cell a
4.5261
Å
Cell b
4.6466
Å
Cell c
11.9388
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3NdPb4
Pm
3.00 · 37.5%
Nd
1.00 · 12.5%
Pb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5597
eV/atom
Corrected total energy
-38.3354
eV
Raw total energy
-38.3354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
6.0953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_311_spg25

Decomposition

Pm3NdPb4

Computed at

2024-12-22 12:14:00

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: agm047974943).

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 agm047974943
data_agm047974943
_cell_length_a     4.52611
_cell_length_b     4.64658
_cell_length_c     11.93876
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.08339
_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 0.36811 1.00000
  Pm2 Pm 0.50000 0.50000 0.63159 1.00000
  Pm3 Pm 0.50000 0.00000 0.13217 1.00000
  Nd1 Nd 0.00000 0.00000 0.86794 1.00000
  Pb1 Pb 0.00000 0.00000 0.59645 1.00000
  Pb2 Pb 0.00000 0.50000 0.09773 1.00000
  Pb3 Pb 0.50000 0.50000 0.90337 1.00000
  Pb4 Pb 0.50000 0.00000 0.40264 1.00000
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