Navigation

HEAS Data Platform · Materials Science Database

Pr2Fe17C3

Alexandria ALEX

Alex-ID: agm003227697 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr2Fe17C3
Alex-ID
agm003227697
Elements
3
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
278.10
ų
Cell a
6.5603
Å
Cell b
6.5603
Å
Cell c
6.5603
Å
α angle
84.07
°
β angle
84.07
°
γ angle
84.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Fe17C3
Pr
2.00 · 9.1%
Fe
17.00 · 77.3%
C
3.00 · 13.6%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
-0.0149
eV/atom
Corrected total energy
-181.4320
eV
Raw total energy
-181.4320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8181
Total magnetisation
35.4865
μB

Additional Information

Prototype ID

A2B3C17_1_spg166

Decomposition

PrFeC Pr(FeC)2 Fe

Computed at

2021-12-09 22:12:07.940776

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: agm003227697).

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 agm003227697
data_agm003227697
_cell_length_a     6.56032
_cell_length_b     6.56032
_cell_length_c     6.56032
_cell_angle_alpha  84.06626
_cell_angle_beta   84.06626
_cell_angle_gamma  84.06626
_cell_volume       278.09622
_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 0.65311 0.65311 0.65311 1.00000
  Pr2 Pr 0.34689 0.34689 0.34689 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Fe4 Fe 0.71564 0.28436 0.00000 1.00000
  Fe5 Fe 0.00000 0.71564 0.28436 1.00000
  Fe6 Fe 0.28436 1.00000 0.71564 1.00000
  Fe7 Fe 1.00000 0.28436 0.71564 1.00000
  Fe8 Fe 0.71564 0.00000 0.28436 1.00000
  Fe9 Fe 0.28436 0.71564 0.00000 1.00000
  Fe10 Fe 0.34005 0.34005 0.86055 1.00000
  Fe11 Fe 0.86055 0.34005 0.34005 1.00000
  Fe12 Fe 0.34005 0.86055 0.34005 1.00000
  Fe13 Fe 0.65995 0.65995 0.13945 1.00000
  Fe14 Fe 0.13945 0.65995 0.65995 1.00000
  Fe15 Fe 0.65995 0.13945 0.65995 1.00000
  Fe16 Fe 0.90533 0.90533 0.90533 1.00000
  Fe17 Fe 0.09467 0.09467 0.09467 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.50000 0.50000 1.00000
  C3 C 0.50000 0.00000 0.50000 1.00000
Get direct link