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PrFeC2

Alexandria ALEX

Alex-ID: agm002201868 · Space group: Cc (#9)

Basic Information

Formula
PrFeC2
Alex-ID
agm002201868
Elements
3
Sites
8
Space group
Cc (#9)
Crystal system
monoclinic
Volume
107.37
ų
Cell a
3.8386
Å
Cell b
3.8383
Å
Cell c
7.4444
Å
α angle
81.68
°
β angle
81.68
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrFeC2
Pr
2.00 · 25.0%
C
4.00 · 50.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-0.1460
eV/atom
Corrected total energy
-64.5569
eV
Raw total energy
-64.5569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
4.4331
Total magnetisation
1.9485
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Pr11(FeC6)3 Pr(FeC)2 C

Computed at

2018-07-01 11:54:15

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: agm002201868).

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 agm002201868
data_agm002201868
_cell_length_a     3.83860
_cell_length_b     3.83832
_cell_length_c     7.44441
_cell_angle_alpha  81.68412
_cell_angle_beta   81.68274
_cell_angle_gamma  89.92071
_cell_volume       107.36823
_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
  Pr1 Pr 0.92954 0.07632 0.00244 1.00000
  Pr2 Pr 0.07631 0.92953 0.50247 1.00000
  C1 C 0.55554 0.40360 0.57014 1.00000
  C2 C 0.40361 0.55554 0.07014 1.00000
  C3 C 0.51257 0.14472 0.72592 1.00000
  C4 C 0.14472 0.51258 0.22591 1.00000
  Fe1 Fe 0.62291 0.48780 0.30460 1.00000
  Fe2 Fe 0.48780 0.62291 0.80459 1.00000
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