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FePC

Alexandria ALEX

Alex-ID: agm002048643 · Space group: Cm (#8)

Basic Information

Formula
FePC
Alex-ID
agm002048643
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
134.17
ų
Cell a
6.0448
Å
Cell b
2.8892
Å
Cell c
7.8344
Å
α angle
90.00
°
β angle
101.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FePC
P
4.00 · 33.3%
C
4.00 · 33.3%
Fe
4.00 · 33.3%

Energy & Stability

Energy above hull
0.5592
eV/atom
Formation energy
0.1610
eV/atom
Corrected total energy
-90.4542
eV
Raw total energy
-90.4542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
6.9825
Total magnetisation
1.6793
μB

Additional Information

Prototype ID

ABC_2966_spg8

Decomposition

FeP C

Computed at

2021-10-11 17:15:32

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: agm002048643).

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 agm002048643
data_agm002048643
_cell_length_a     6.04477
_cell_length_b     2.88919
_cell_length_c     7.83444
_cell_angle_alpha  90.00000
_cell_angle_beta   101.31108
_cell_angle_gamma  90.00000
_cell_volume       134.16688
_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
  P1 P 0.60512 0.00000 0.30661 1.00000
  P2 P 0.60512 0.50000 0.80661 1.00000
  P3 P 0.19784 0.00000 0.95947 1.00000
  P4 P 0.19784 0.50000 0.45947 1.00000
  C1 C 0.81355 0.00000 0.51604 1.00000
  C2 C 0.81355 0.50000 0.01604 1.00000
  C3 C 0.04911 0.00000 0.51845 1.00000
  C4 C 0.04911 0.50000 0.01845 1.00000
  Fe1 Fe 0.33535 0.00000 0.71766 1.00000
  Fe2 Fe 0.33535 0.50000 0.21766 1.00000
  Fe3 Fe 0.59892 0.00000 0.03006 1.00000
  Fe4 Fe 0.59892 0.50000 0.53006 1.00000
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