Navigation

HEAS Data Platform · Materials Science Database

Dy2(InFe)3

Alexandria ALEX

Alex-ID: agm009433071 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Dy2(InFe)3
Alex-ID
agm009433071
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
166.85
ų
Cell a
4.4009
Å
Cell b
4.0821
Å
Cell c
9.2874
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2(InFe)3
Dy
2.00 · 25.0%
In
3.00 · 37.5%
Fe
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3547
eV/atom
Formation energy
0.0783
eV/atom
Corrected total energy
-42.2785
eV
Raw total energy
-42.2784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
7.0537
Total magnetisation
6.5182
μB

Additional Information

Prototype ID

A2B3C3_18_spg47

Decomposition

DyIn Dy3In5 Fe

Computed at

2024-07-18 04:51:34.329564

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: agm009433071).

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 agm009433071
data_agm009433071
_cell_length_a     4.40091
_cell_length_b     4.08212
_cell_length_c     9.28744
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.84931
_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 0.25754 1.00000
  Dy2 Dy 0.00000 0.00000 0.74246 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.32774 1.00000
  Fe2 Fe 0.50000 0.50000 0.67226 1.00000
  Fe3 Fe 0.50000 0.00000 0.50000 1.00000
Get direct link