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Dy2Fe3B4

Alexandria ALEX

Alex-ID: agm003342437 · Space group: Fmmm (#69)

Basic Information

Formula
Dy2Fe3B4
Alex-ID
agm003342437
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
115.30
ų
Cell a
4.8951
Å
Cell b
4.8951
Å
Cell c
6.0371
Å
α angle
102.05
°
β angle
102.05
°
γ angle
119.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Fe3B4
Dy
2.00 · 22.2%
Fe
3.00 · 33.3%
B
4.00 · 44.4%

Energy & Stability

Energy above hull
0.4799
eV/atom
Formation energy
0.0138
eV/atom
Corrected total energy
-61.1809
eV
Raw total energy
-61.1809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
5.3862
Total magnetisation
2.9671
μB

Additional Information

Prototype ID

A2B3C4_280_spg69

Decomposition

DyFeB Dy(FeB)2 Dy3FeB7

Computed at

2022-01-27 00:19:34.106034

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: agm003342437).

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 agm003342437
data_agm003342437
_cell_length_a     4.89508
_cell_length_b     4.89508
_cell_length_c     6.03712
_cell_angle_alpha  102.05079
_cell_angle_beta   102.05079
_cell_angle_gamma  119.01410
_cell_volume       115.30139
_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 0.65307 0.65307 0.30614 1.00000
  Dy2 Dy 0.34693 0.34693 0.69386 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  B1 B 0.04654 0.68869 0.73523 1.00000
  B2 B 0.68869 0.04654 0.73523 1.00000
  B3 B 0.95346 0.31131 0.26477 1.00000
  B4 B 0.31131 0.95346 0.26477 1.00000
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