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Cr7PbN8

Alexandria ALEX

Alex-ID: agm047809059 · Space group: Fm-3m (#225)

Basic Information

Formula
Cr7PbN8
Alex-ID
agm047809059
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
160.05
ų
Cell a
6.0944
Å
Cell b
6.0944
Å
Cell c
6.0944
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr7PbN8
Cr
7.00 · 43.8%
Pb
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4629
eV/atom
Formation energy
-0.1845
eV/atom
Corrected total energy
-137.6441
eV
Raw total energy
-137.6441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9713
Total magnetisation
19.2377
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

CrN2 Pb CrN

Computed at

2024-08-08 02:49:16.576043

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: agm047809059).

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 agm047809059
data_agm047809059
_cell_length_a     6.09436
_cell_length_b     6.09436
_cell_length_c     6.09436
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       160.05468
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Cr3 Cr 0.50000 0.50000 0.00000 1.00000
  Cr4 Cr 0.50000 0.00000 0.00000 1.00000
  Cr5 Cr 0.00000 0.00000 0.50000 1.00000
  Cr6 Cr 0.00000 0.50000 0.50000 1.00000
  Cr7 Cr 0.50000 0.00000 0.50000 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  N1 N 0.76733 0.23267 0.23267 1.00000
  N2 N 0.76733 0.76733 0.23267 1.00000
  N3 N 0.75000 0.75000 0.75000 1.00000
  N4 N 0.23267 0.76733 0.23267 1.00000
  N5 N 0.76733 0.23267 0.76733 1.00000
  N6 N 0.25000 0.25000 0.25000 1.00000
  N7 N 0.23267 0.23267 0.76733 1.00000
  N8 N 0.23267 0.76733 0.76733 1.00000
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