Navigation

HEAS Data Platform · Materials Science Database

DyFe2Ni3

Alexandria ALEX

Alex-ID: agm033264378 · Space group: Cmmm (#65)

Basic Information

Formula
DyFe2Ni3
Alex-ID
agm033264378
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
84.51
ų
Cell a
4.9677
Å
Cell b
4.9677
Å
Cell c
4.0279
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyFe2Ni3
Dy
1.00 · 16.7%
Fe
2.00 · 33.3%
Ni
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.2305
eV/atom
Corrected total energy
-40.2639
eV
Raw total energy
-40.2639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
5.5272
Total magnetisation
5.9283
μB

Additional Information

Prototype ID

AB2C3_490_spg12

Decomposition

DyNi3 Fe

Computed at

2024-09-13 13:57:24.786963

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: agm033264378).

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 agm033264378
data_agm033264378
_cell_length_a     4.96771
_cell_length_b     4.96771
_cell_length_c     4.02788
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.76712
_cell_volume       84.50979
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.67433 0.32567 0.00000 1.00000
  Ni2 Ni 0.32567 0.67433 0.00000 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
Get direct link