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Pa4FeCN2

Alexandria ALEX

Alex-ID: agm004861925 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Pa4FeCN2
Alex-ID
agm004861925
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
132.12
ų
Cell a
3.5735
Å
Cell b
6.1561
Å
Cell c
6.2335
Å
α angle
74.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4FeCN2
Pa
4.00 · 50.0%
Fe
1.00 · 12.5%
C
1.00 · 12.5%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2187
eV/atom
Formation energy
-0.9025
eV/atom
Corrected total energy
-78.8063
eV
Raw total energy
-78.8063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0688
eV
DOS at Fermi level
6.7390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Pa3CN2 PaFe

Computed at

2022-07-13 12:06:35.192094

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: agm004861925).

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 agm004861925
data_agm004861925
_cell_length_a     3.57352
_cell_length_b     6.15606
_cell_length_c     6.23352
_cell_angle_alpha  74.45829
_cell_angle_beta   89.99976
_cell_angle_gamma  89.99973
_cell_volume       132.11562
_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 0.00000 0.77245 0.73330 1.00000
  Pa2 Pa 1.00000 0.22755 0.26670 1.00000
  Pa3 Pa 0.50000 0.74640 0.25080 1.00000
  Pa4 Pa 0.50000 0.25360 0.74920 1.00000
  Fe1 Fe 0.50000 0.50000 1.00000 1.00000
  C1 C 0.00000 0.49999 0.50000 1.00000
  N1 N 0.00000 0.00000 1.00000 1.00000
  N2 N 0.50000 0.00000 0.50000 1.00000
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