Navigation

HEAS Data Platform · Materials Science Database

Pr2Fe5C4

Alexandria ALEX

Alex-ID: agm005667044 · Space group: Fmmm (#69)

Basic Information

Formula
Pr2Fe5C4
Alex-ID
agm005667044
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
124.50
ų
Cell a
5.0503
Å
Cell b
5.4063
Å
Cell c
5.7419
Å
α angle
78.15
°
β angle
63.91
°
γ angle
62.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Fe5C4
Pr
2.00 · 18.2%
Fe
5.00 · 45.5%
C
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0732
eV/atom
Formation energy
-0.0855
eV/atom
Corrected total energy
-89.7172
eV
Raw total energy
-89.7172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
3.7243
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B4C5_20_spg69

Decomposition

Pr(FeC)2 Fe

Computed at

2023-06-21 10:42:31.487028

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: agm005667044).

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 agm005667044
data_agm005667044
_cell_length_a     5.05035
_cell_length_b     5.40630
_cell_length_c     5.74193
_cell_angle_alpha  78.14640
_cell_angle_beta   63.91028
_cell_angle_gamma  62.15507
_cell_volume       124.49869
_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 0.85216 1.00000 0.29569 1.00000
  Pr2 Pr 0.14784 0.00000 0.70431 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.50000 0.00000 1.00000
  Fe4 Fe 0.25000 0.50000 0.50000 1.00000
  Fe5 Fe 0.75000 0.50000 0.50000 1.00000
  C1 C 0.46381 0.33069 0.74170 1.00000
  C2 C 0.53619 0.66931 0.25830 1.00000
  C3 C 0.20551 0.33069 0.25830 1.00000
  C4 C 0.79449 0.66931 0.74170 1.00000
Get direct link