Navigation

HEAS Data Platform · Materials Science Database

CsPaFeN3

Alexandria ALEX

Alex-ID: agm005030833 · Space group: P2_1/m (#11)

Basic Information

Formula
CsPaFeN3
Alex-ID
agm005030833
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
240.50
ų
Cell a
3.5654
Å
Cell b
8.4069
Å
Cell c
8.5379
Å
α angle
109.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPaFeN3
Cs
2.00 · 16.7%
Pa
2.00 · 16.7%
Fe
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0600
eV/atom
Formation energy
-0.9529
eV/atom
Corrected total energy
-96.7856
eV
Raw total energy
-96.7856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2290
eV
DOS at Fermi level
2.9404
Total magnetisation
1.8474
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

CsN2 Pa7FeN12 Fe3N Cs

Computed at

2022-07-08 16:12:19.266713

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: agm005030833).

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 agm005030833
data_agm005030833
_cell_length_a     3.56542
_cell_length_b     8.40693
_cell_length_c     8.53785
_cell_angle_alpha  109.98509
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.50462
_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 0.25000 0.20054 0.22956 1.00000
  Cs2 Cs 0.75000 0.79946 0.77044 1.00000
  Pa1 Pa 0.25000 0.66022 0.15729 1.00000
  Pa2 Pa 0.75000 0.33978 0.84271 1.00000
  Fe1 Fe 0.25000 0.06990 0.59170 1.00000
  Fe2 Fe 0.75000 0.93010 0.40830 1.00000
  N1 N 0.75000 0.83548 0.17545 1.00000
  N2 N 0.25000 0.16452 0.82455 1.00000
  N3 N 0.25000 0.85782 0.44038 1.00000
  N4 N 0.75000 0.14218 0.55962 1.00000
  N5 N 0.75000 0.48169 0.12256 1.00000
  N6 N 0.25000 0.51831 0.87744 1.00000
Get direct link