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CaPaFeN4

Alexandria ALEX

Alex-ID: agm005055853 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CaPaFeN4
Alex-ID
agm005055853
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
194.19
ų
Cell a
5.6690
Å
Cell b
5.2353
Å
Cell c
6.8379
Å
α angle
90.00
°
β angle
106.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPaFeN4
Ca
2.00 · 14.3%
Pa
2.00 · 14.3%
Fe
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2434
eV/atom
Formation energy
-0.9401
eV/atom
Corrected total energy
-116.7080
eV
Raw total energy
-116.7079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
7.7242
Total magnetisation
4.2675
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

CaN6 Pa7N12 Ca2PaN3 FeN

Computed at

2022-07-15 16:15:44.217187

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: agm005055853).

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 agm005055853
data_agm005055853
_cell_length_a     5.66897
_cell_length_b     5.23533
_cell_length_c     6.83787
_cell_angle_alpha  90.00000
_cell_angle_beta   106.88465
_cell_angle_gamma  90.00000
_cell_volume       194.19232
_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
  Ca1 Ca 0.69376 0.75000 0.92042 1.00000
  Ca2 Ca 0.30624 0.25000 0.07958 1.00000
  Pa1 Pa 0.76165 0.75000 0.43891 1.00000
  Pa2 Pa 0.23835 0.25000 0.56109 1.00000
  Fe1 Fe 0.22186 0.75000 0.29756 1.00000
  Fe2 Fe 0.77814 0.25000 0.70244 1.00000
  N1 N 0.98898 0.49849 0.71879 1.00000
  N2 N 0.01102 0.99849 0.28121 1.00000
  N3 N 0.01102 0.50151 0.28121 1.00000
  N4 N 0.98898 0.00151 0.71879 1.00000
  N5 N 0.44315 0.75000 0.15653 1.00000
  N6 N 0.55685 0.25000 0.84347 1.00000
  N7 N 0.41735 0.75000 0.55403 1.00000
  N8 N 0.58265 0.25000 0.44597 1.00000
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