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Pm7In(PbN)2

Alexandria ALEX

Alex-ID: agm035720268 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm7In(PbN)2
Alex-ID
agm035720268
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
322.95
ų
Cell a
4.9492
Å
Cell b
4.9492
Å
Cell c
13.6383
Å
α angle
79.58
°
β angle
100.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7In(PbN)2
Pm
7.00 · 58.3%
In
1.00 · 8.3%
Pb
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.9075
eV/atom
Corrected total energy
-70.2360
eV
Raw total energy
-70.2360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
5.8016
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D7_92_spg12

Decomposition

Pm5Pb3N Pm3PbN Pm3InN

Computed at

2025-01-02 18:48:05

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: agm035720268).

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 agm035720268
data_agm035720268
_cell_length_a     4.94923
_cell_length_b     4.94923
_cell_length_c     13.63830
_cell_angle_alpha  79.57563
_cell_angle_beta   100.42437
_cell_angle_gamma  90.00185
_cell_volume       322.94751
_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 0.50000 1.00000
  Pm2 Pm 0.30875 0.69125 0.11616 1.00000
  Pm3 Pm 0.69125 0.30875 0.88384 1.00000
  Pm4 Pm 0.40738 0.09262 0.31409 1.00000
  Pm5 Pm 0.90738 0.59262 0.31409 1.00000
  Pm6 Pm 0.09262 0.40738 0.68591 1.00000
  Pm7 Pm 0.59262 0.90738 0.68591 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.81909 0.18091 0.13640 1.00000
  Pb2 Pb 0.18091 0.81909 0.86360 1.00000
  N1 N 0.59768 0.40232 0.69620 1.00000
  N2 N 0.40232 0.59768 0.30380 1.00000
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