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DyFe2C

Alexandria ALEX

Alex-ID: agm001981663 · Space group: R-3m (#166)

Basic Information

Formula
DyFe2C
Alex-ID
agm001981663
Elements
3
Sites
4
Space group
R-3m (#166)
Crystal system
trigonal
Volume
54.32
ų
Cell a
3.0574
Å
Cell b
3.0574
Å
Cell c
6.9381
Å
α angle
77.27
°
β angle
77.27
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyFe2C
C
1.00 · 25.0%
Fe
2.00 · 50.0%
Dy
1.00 · 25.0%

Energy & Stability

Energy above hull
0.5091
eV/atom
Formation energy
0.3019
eV/atom
Corrected total energy
-29.5454
eV
Raw total energy
-29.5454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
4.2904
Total magnetisation
2.0193
μB

Additional Information

Prototype ID

ABC2_5102_spg1

Decomposition

Dy5Fe19 Dy7Fe4C9 Dy11(Fe2C3)6

Computed at

2022-05-13 00:27:49

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: agm001981663).

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 agm001981663
data_agm001981663
_cell_length_a     3.05738
_cell_length_b     3.05738
_cell_length_c     6.93807
_cell_angle_alpha  77.27137
_cell_angle_beta   77.27137
_cell_angle_gamma  60.00000
_cell_volume       54.31713
_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
  C1 C 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.71074 0.71074 0.86779 1.00000
  Fe2 Fe 0.28926 0.28926 0.13221 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
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