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PaCr7N8

Alexandria ALEX

Alex-ID: agm045707265 · Space group: Fm-3m (#225)

Basic Information

Formula
PaCr7N8
Alex-ID
agm045707265
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
158.32
ų
Cell a
6.0722
Å
Cell b
6.0722
Å
Cell c
6.0722
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaCr7N8
Pa
1.00 · 6.3%
Cr
7.00 · 43.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1869
eV/atom
Formation energy
-0.7114
eV/atom
Corrected total energy
-151.8648
eV
Raw total energy
-151.8648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1217
Total magnetisation
15.0146
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

Pa7N12 Cr2N CrN

Computed at

2024-08-08 02:48:37.680227

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: agm045707265).

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 agm045707265
data_agm045707265
_cell_length_a     6.07225
_cell_length_b     6.07225
_cell_length_c     6.07225
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       158.31901
_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
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.00000 1.00000
  Cr4 Cr 0.00000 0.00000 0.50000 1.00000
  Cr5 Cr 0.00000 0.50000 0.50000 1.00000
  Cr6 Cr 0.50000 0.50000 0.00000 1.00000
  Cr7 Cr 0.00000 0.50000 0.00000 1.00000
  N1 N 0.76328 0.76328 0.23672 1.00000
  N2 N 0.23672 0.76328 0.76328 1.00000
  N3 N 0.25000 0.25000 0.25000 1.00000
  N4 N 0.23672 0.76328 0.23672 1.00000
  N5 N 0.76328 0.23672 0.76328 1.00000
  N6 N 0.75000 0.75000 0.75000 1.00000
  N7 N 0.76328 0.23672 0.23672 1.00000
  N8 N 0.23672 0.23672 0.76328 1.00000
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