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CsP4N7

Alexandria ALEX

Alex-ID: agm062178261 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
CsP4N7
Alex-ID
agm062178261
Elements
3
Sites
24
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
301.29
ų
Cell a
4.7637
Å
Cell b
5.0890
Å
Cell c
12.4279
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsP4N7
Cs
2.00 · 8.3%
P
8.00 · 33.3%
N
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-0.6708
eV/atom
Corrected total energy
-172.4266
eV
Raw total energy
-172.4266
eV

Electronic Structure

Indirect band gap
3.6071
eV
Direct band gap
3.6071
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_1_spg31

Decomposition

P3N5 Cs3P6N11

Computed at

2024-09-14 04:42:34.795112

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: agm062178261).

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 agm062178261
data_agm062178261
_cell_length_a     4.76370
_cell_length_b     5.08904
_cell_length_c     12.42790
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       301.28511
_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
  Cs1 Cs 0.57663 0.76963 0.50000 1.00000
  Cs2 Cs 0.07663 0.23037 0.00000 1.00000
  P1 P 0.59794 0.67617 0.87963 1.00000
  P2 P 0.06892 0.82220 0.24706 1.00000
  P3 P 0.56892 0.17780 0.25294 1.00000
  P4 P 0.09794 0.32383 0.62037 1.00000
  P5 P 0.09794 0.32383 0.37963 1.00000
  P6 P 0.59794 0.67617 0.12037 1.00000
  P7 P 0.06892 0.82220 0.75294 1.00000
  P8 P 0.56892 0.17780 0.74706 1.00000
  N1 N 0.91983 0.76131 0.13581 1.00000
  N2 N 0.41983 0.23869 0.36419 1.00000
  N3 N 0.53716 0.37818 0.84349 1.00000
  N4 N 0.03716 0.62182 0.65651 1.00000
  N5 N 0.03716 0.62182 0.34349 1.00000
  N6 N 0.53716 0.37818 0.15651 1.00000
  N7 N 0.41801 0.88575 0.78950 1.00000
  N8 N 0.91801 0.11425 0.71050 1.00000
  N9 N 0.91801 0.11425 0.28950 1.00000
  N10 N 0.41801 0.88575 0.21050 1.00000
  N11 N 0.49459 0.72904 0.00000 1.00000
  N12 N 0.99459 0.27096 0.50000 1.00000
  N13 N 0.91983 0.76131 0.86419 1.00000
  N14 N 0.41983 0.23869 0.63581 1.00000
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