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DyFe2Co2B

Alexandria ALEX

Alex-ID: agm005266490 · Space group: Cmm2 (#35)

Basic Information

Formula
DyFe2Co2B
Alex-ID
agm005266490
Elements
4
Sites
12
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
151.49
ų
Cell a
5.0581
Å
Cell b
5.0283
Å
Cell c
6.8641
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyFe2Co2B
Dy
2.00 · 16.7%
Fe
4.00 · 33.3%
Co
4.00 · 33.3%
B
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.2860
eV/atom
Corrected total energy
-88.3404
eV
Raw total energy
-88.3404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
10.5694
Total magnetisation
11.1936
μB

Additional Information

Prototype ID

ABC2D2_87_spg35

Decomposition

Dy3Fe8Co Dy2Fe14B DyFeCo3B Dy(CoB)2

Computed at

2022-12-12 09:51:47.714806

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: agm005266490).

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 agm005266490
data_agm005266490
_cell_length_a     5.05810
_cell_length_b     5.02831
_cell_length_c     6.86412
_cell_angle_alpha  90.00001
_cell_angle_beta   89.99623
_cell_angle_gamma  119.80573
_cell_volume       151.48573
_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 1.00000 0.00001 0.00044 1.00000
  Dy2 Dy 0.99995 0.99999 0.49308 1.00000
  Fe1 Fe 0.49990 0.99998 0.71274 1.00000
  Fe2 Fe 0.49991 0.49994 0.71274 1.00000
  Fe3 Fe 0.33630 0.66816 0.00346 1.00000
  Fe4 Fe 0.66373 0.33187 0.00346 1.00000
  Co1 Co 0.00003 0.50003 0.28729 1.00000
  Co2 Co 0.50003 0.00002 0.28953 1.00000
  Co3 Co 0.50003 0.50002 0.28953 1.00000
  Co4 Co 0.99993 0.49997 0.71361 1.00000
  B1 B 0.32888 0.66444 0.49706 1.00000
  B2 B 0.67110 0.33556 0.49707 1.00000
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