Navigation

HEAS Data Platform · Materials Science Database

Dy2Fe3B2

Alexandria ALEX

Alex-ID: agm009793771 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Fe3B2
Alex-ID
agm009793771
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
95.93
ų
Cell a
5.1972
Å
Cell b
5.1972
Å
Cell c
6.6019
Å
α angle
64.23
°
β angle
64.23
°
γ angle
37.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Fe3B2
Dy
2.00 · 28.6%
Fe
3.00 · 42.9%
B
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1381
eV/atom
Formation energy
-0.1956
eV/atom
Corrected total energy
-49.3194
eV
Raw total energy
-49.3194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
5.9689
Total magnetisation
4.1338
μB

Additional Information

Prototype ID

A2B2C3_296_spg12

Decomposition

Dy2Fe5B4 Dy3Fe7B2 Dy

Computed at

2024-03-10 02:14:16.033527

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: agm009793771).

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 agm009793771
data_agm009793771
_cell_length_a     5.19719
_cell_length_b     5.19719
_cell_length_c     6.60187
_cell_angle_alpha  64.22728
_cell_angle_beta   64.22728
_cell_angle_gamma  37.26280
_cell_volume       95.93192
_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 0.12761 0.12761 0.22418 1.00000
  Dy2 Dy 0.87239 0.87239 0.77582 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.34867 0.34867 0.42424 1.00000
  Fe3 Fe 0.65133 0.65133 0.57576 1.00000
  B1 B 0.14761 0.14761 0.77210 1.00000
  B2 B 0.85239 0.85239 0.22790 1.00000
Get direct link