Navigation

HEAS Data Platform · Materials Science Database

Dy4Fe12Co4B3C

Alexandria ALEX

Alex-ID: agm010977378 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Dy4Fe12Co4B3C
Alex-ID
agm010977378
Elements
5
Sites
24
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
305.70
ų
Cell a
5.0403
Å
Cell b
5.0403
Å
Cell c
13.8944
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Fe12Co4B3C
Dy
4.00 · 16.7%
Fe
12.00 · 50.0%
Co
4.00 · 16.7%
B
3.00 · 12.5%
C
1.00 · 4.2%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-0.2017
eV/atom
Corrected total energy
-182.5604
eV
Raw total energy
-182.5604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.3188
Total magnetisation
26.5916
μB

Additional Information

Prototype ID

AB3C4D4E12_2_spg187

Decomposition

Dy(FeC)2 DyFeCo3B Dy2Fe14B Dy(CoB)2 Dy3Fe8Co

Computed at

2024-05-03 13:31:04.736116

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: agm010977378).

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 agm010977378
data_agm010977378
_cell_length_a     5.04034
_cell_length_b     5.04034
_cell_length_c     13.89438
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       305.69573
_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 0.33333 0.66667 0.24850 1.00000
  Dy2 Dy 0.33333 0.66667 0.75150 1.00000
  Dy3 Dy 0.33333 0.66667 0.00000 1.00000
  Dy4 Dy 0.33333 0.66667 0.50000 1.00000
  Fe1 Fe 0.83153 0.66307 0.10285 1.00000
  Fe2 Fe 0.83349 0.66698 0.60829 1.00000
  Fe3 Fe 0.33693 0.16847 0.10285 1.00000
  Fe4 Fe 0.33302 0.16651 0.60829 1.00000
  Fe5 Fe 0.83153 0.16847 0.10285 1.00000
  Fe6 Fe 0.83349 0.16651 0.60829 1.00000
  Fe7 Fe 0.83153 0.66307 0.89715 1.00000
  Fe8 Fe 0.83349 0.66698 0.39171 1.00000
  Fe9 Fe 0.33693 0.16847 0.89715 1.00000
  Fe10 Fe 0.33302 0.16651 0.39171 1.00000
  Fe11 Fe 0.83153 0.16847 0.89715 1.00000
  Fe12 Fe 0.83349 0.16651 0.39171 1.00000
  Co1 Co 0.66667 0.33333 0.24917 1.00000
  Co2 Co 0.66667 0.33333 0.75083 1.00000
  Co3 Co 0.00000 0.00000 0.75471 1.00000
  Co4 Co 0.00000 0.00000 0.24529 1.00000
  B1 B 0.66667 0.33333 0.50000 1.00000
  B2 B 0.00000 0.00000 0.00000 1.00000
  B3 B 0.00000 0.00000 0.50000 1.00000
  C1 C 0.66667 0.33333 0.00000 1.00000
Get direct link