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Pm7Pb3N2

Alexandria ALEX

Alex-ID: agm025796798 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm7Pb3N2
Alex-ID
agm025796798
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
323.30
ų
Cell a
13.6587
Å
Cell b
13.6587
Å
Cell c
13.6587
Å
α angle
159.13
°
β angle
159.13
°
γ angle
29.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7Pb3N2
Pm
7.00 · 58.3%
Pb
3.00 · 25.0%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.9180
eV/atom
Corrected total energy
-71.3001
eV
Raw total energy
-71.3001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_1_spg139

Decomposition

Pm5Pb3N Pm3PbN

Computed at

2025-03-29 17:57:25

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: agm025796798).

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 agm025796798
data_agm025796798
_cell_length_a     13.65871
_cell_length_b     13.65871
_cell_length_c     13.65871
_cell_angle_alpha  159.12693
_cell_angle_beta   159.12693
_cell_angle_gamma  29.68698
_cell_volume       323.30153
_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 0.00000 0.00000 1.00000
  Pm2 Pm 0.40704 0.90704 0.50000 1.00000
  Pm3 Pm 0.90704 0.40704 0.50000 1.00000
  Pm4 Pm 0.59296 0.09296 0.50000 1.00000
  Pm5 Pm 0.09296 0.59296 0.50000 1.00000
  Pm6 Pm 0.19148 0.19148 0.00000 1.00000
  Pm7 Pm 0.80852 0.80852 0.00000 1.00000
  Pb1 Pb 0.31755 0.31755 0.00000 1.00000
  Pb2 Pb 0.68245 0.68245 0.00000 1.00000
  Pb3 Pb 0.50000 0.50000 0.00000 1.00000
  N1 N 0.09846 0.09846 0.00000 1.00000
  N2 N 0.90154 0.90154 0.00000 1.00000
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