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Pm3PrPb2N

Alexandria ALEX

Alex-ID: agm051064367 · Space group: Immm (#71)

Basic Information

Formula
Pm3PrPb2N
Alex-ID
agm051064367
Elements
4
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
202.36
ų
Cell a
8.9931
Å
Cell b
8.9931
Å
Cell c
4.9762
Å
α angle
73.99
°
β angle
106.01
°
γ angle
148.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3PrPb2N
Pm
3.00 · 42.9%
Pr
1.00 · 14.3%
Pb
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-0.8135
eV/atom
Corrected total energy
-40.0993
eV
Raw total energy
-40.0993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3_2_spg71

Decomposition

Pr4Pb3 Pm5Pb3N Pm3PbN PmN

Computed at

2025-05-24 15:55:39

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: agm051064367).

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 agm051064367
data_agm051064367
_cell_length_a     8.99314
_cell_length_b     8.99314
_cell_length_c     4.97618
_cell_angle_alpha  73.98811
_cell_angle_beta   106.01189
_cell_angle_gamma  148.34281
_cell_volume       202.35548
_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 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.84218 0.15782 0.84266 1.00000
  Pm3 Pm 0.15782 0.84218 0.15734 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.35589 0.64411 0.35637 1.00000
  Pb2 Pb 0.64411 0.35589 0.64363 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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