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PaFe2C3

Alexandria ALEX

Alex-ID: agm005690130 · Space group: P2_1/m (#11)

Basic Information

Formula
PaFe2C3
Alex-ID
agm005690130
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
134.31
ų
Cell a
4.7737
Å
Cell b
6.4518
Å
Cell c
5.8551
Å
α angle
131.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaFe2C3
Pa
2.00 · 16.7%
Fe
4.00 · 33.3%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1305
eV/atom
Formation energy
-0.0470
eV/atom
Corrected total energy
-108.7553
eV
Raw total energy
-108.7553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_58_spg63

Decomposition

Pa(FeC)2 C

Computed at

2023-08-07 09:27:28.160155

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: agm005690130).

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 agm005690130
data_agm005690130
_cell_length_a     4.77370
_cell_length_b     6.45184
_cell_length_c     5.85514
_cell_angle_alpha  131.85896
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       134.31050
_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 0.75000 0.28613 0.58359 1.00000
  Pa2 Pa 0.25000 0.71387 0.41641 1.00000
  Fe1 Fe 0.50352 0.17735 0.98398 1.00000
  Fe2 Fe 0.49648 0.82265 0.01602 1.00000
  Fe3 Fe 0.00352 0.82265 0.01602 1.00000
  Fe4 Fe 0.99648 0.17735 0.98398 1.00000
  C1 C 0.25000 0.51762 0.84671 1.00000
  C2 C 0.75000 0.48238 0.15329 1.00000
  C3 C 0.75000 0.71918 0.18478 1.00000
  C4 C 0.25000 0.28082 0.81522 1.00000
  C5 C 0.25000 0.13784 0.20054 1.00000
  C6 C 0.75000 0.86216 0.79946 1.00000
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