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Dy(FeB)3

Alexandria ALEX

Alex-ID: agm005403887 · Space group: Pm-3n (#223)

Basic Information

Formula
Dy(FeB)3
Alex-ID
agm005403887
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
166.07
ų
Cell a
5.4967
Å
Cell b
5.4967
Å
Cell c
5.4967
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(FeB)3
B
6.00 · 42.9%
Fe
6.00 · 42.9%
Dy
2.00 · 14.3%

Energy & Stability

Energy above hull
0.4016
eV/atom
Formation energy
-0.0657
eV/atom
Corrected total energy
-100.9683
eV
Raw total energy
-100.9683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4786
Total magnetisation
5.3324
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Dy(FeB)2 Dy(FeB)4

Computed at

2022-10-02 20:07:14

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: agm005403887).

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 agm005403887
data_agm005403887
_cell_length_a     5.49666
_cell_length_b     5.49666
_cell_length_c     5.49666
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.07248
_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
  B1 B 0.25000 0.00000 0.50000 1.00000
  B2 B 0.00000 0.50000 0.25000 1.00000
  B3 B 0.50000 0.75000 0.00000 1.00000
  B4 B 0.75000 0.00000 0.50000 1.00000
  B5 B 0.00000 0.50000 0.75000 1.00000
  B6 B 0.50000 0.25000 0.00000 1.00000
  Fe1 Fe 0.00000 0.25000 0.50000 1.00000
  Fe2 Fe 0.00000 0.75000 0.50000 1.00000
  Fe3 Fe 0.50000 0.00000 0.75000 1.00000
  Fe4 Fe 0.75000 0.50000 0.00000 1.00000
  Fe5 Fe 0.50000 0.00000 0.25000 1.00000
  Fe6 Fe 0.25000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
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