Navigation

HEAS Data Platform · Materials Science Database

DyInFe

Alexandria ALEX

Alex-ID: agm002272736 · Space group: Pnma (#62)

Basic Information

Formula
DyInFe
Alex-ID
agm002272736
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
251.65
ų
Cell a
4.2030
Å
Cell b
7.1168
Å
Cell c
8.4130
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyInFe
In
4.00 · 33.3%
Fe
4.00 · 33.3%
Dy
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2251
eV/atom
Formation energy
-0.0750
eV/atom
Corrected total energy
-64.2438
eV
Raw total energy
-64.2438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
16.7040
Total magnetisation
6.2469
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

DyIn Fe

Computed at

2019-01-04 17:55:46

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: agm002272736).

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 agm002272736
data_agm002272736
_cell_length_a     4.20301
_cell_length_b     7.11679
_cell_length_c     8.41298
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.64882
_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
  In1 In 0.75000 0.84618 0.94176 1.00000
  In2 In 0.25000 0.15382 0.05824 1.00000
  In3 In 0.75000 0.34618 0.55824 1.00000
  In4 In 0.25000 0.65382 0.44176 1.00000
  Fe1 Fe 0.75000 0.73821 0.63373 1.00000
  Fe2 Fe 0.25000 0.26179 0.36627 1.00000
  Fe3 Fe 0.75000 0.23821 0.86627 1.00000
  Fe4 Fe 0.25000 0.76179 0.13373 1.00000
  Dy1 Dy 0.75000 0.97267 0.31974 1.00000
  Dy2 Dy 0.25000 0.02733 0.68026 1.00000
  Dy3 Dy 0.75000 0.47267 0.18026 1.00000
  Dy4 Dy 0.25000 0.52733 0.81974 1.00000
Get direct link