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Dy2Fe15Si2CN

Alexandria ALEX

Alex-ID: agm005236864 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Dy2Fe15Si2CN
Alex-ID
agm005236864
Elements
5
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
263.46
ų
Cell a
6.4485
Å
Cell b
6.4703
Å
Cell c
6.4662
Å
α angle
82.51
°
β angle
82.50
°
γ angle
82.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Fe15Si2CN
Dy
2.00 · 9.5%
Fe
15.00 · 71.4%
Si
2.00 · 9.5%
C
1.00 · 4.8%
N
1.00 · 4.8%

Energy & Stability

Energy above hull
0.1655
eV/atom
Formation energy
-0.2007
eV/atom
Corrected total energy
-168.3847
eV
Raw total energy
-168.3847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
13.1807
Total magnetisation
31.7995
μB

Additional Information

Prototype ID

ABC2D2E15_0_spg2

Decomposition

DyFe2SiC Fe3Si DyN Fe

Computed at

2023-05-08 15:55:10.347912

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: agm005236864).

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 agm005236864
data_agm005236864
_cell_length_a     6.44849
_cell_length_b     6.47032
_cell_length_c     6.46616
_cell_angle_alpha  82.51225
_cell_angle_beta   82.49789
_cell_angle_gamma  82.55515
_cell_volume       263.45773
_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
  Dy1 Dy 0.33927 0.34704 0.35098 1.00000
  Dy2 Dy 0.66073 0.65296 0.64902 1.00000
  Fe1 Fe 0.65348 0.65885 0.14599 1.00000
  Fe2 Fe 0.14829 0.65805 0.65404 1.00000
  Fe3 Fe 0.66025 0.14861 0.66215 1.00000
  Fe4 Fe 0.34652 0.34115 0.85401 1.00000
  Fe5 Fe 0.85171 0.34195 0.34596 1.00000
  Fe6 Fe 0.33975 0.85139 0.33785 1.00000
  Fe7 Fe 0.00000 0.00000 0.50000 1.00000
  Fe8 Fe 0.50000 0.00000 0.00000 1.00000
  Fe9 Fe 0.00000 0.50000 0.00000 1.00000
  Fe10 Fe 0.28441 0.71907 0.99189 1.00000
  Fe11 Fe 0.00315 0.27671 0.72371 1.00000
  Fe12 Fe 0.69129 0.00217 0.30739 1.00000
  Fe13 Fe 0.99685 0.72329 0.27629 1.00000
  Fe14 Fe 0.30871 0.99783 0.69261 1.00000
  Fe15 Fe 0.71559 0.28093 0.00811 1.00000
  Si1 Si 0.10022 0.10179 0.10033 1.00000
  Si2 Si 0.89978 0.89821 0.89967 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  N1 N 0.00000 0.50000 0.50000 1.00000
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