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Dy4Er3In

Alexandria ALEX

Alex-ID: agm003552182 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Dy4Er3In
Alex-ID
agm003552182
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
476.71
ų
Cell a
6.1296
Å
Cell b
6.9882
Å
Cell c
11.1290
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Er3In
Dy
8.00 · 50.0%
Er
6.00 · 37.5%
In
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.1005
eV/atom
Corrected total energy
-71.3547
eV
Raw total energy
-71.3547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
20.8460
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_360_spg31

Decomposition

Dy5Er4 DyEr5 Dy2In

Computed at

2022-04-01 11:25:04.975490

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: agm003552182).

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 agm003552182
data_agm003552182
_cell_length_a     6.12960
_cell_length_b     6.98820
_cell_length_c     11.12903
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       476.71024
_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 0.16677 0.87194 0.00000 1.00000
  Dy2 Dy 0.63459 0.13192 0.00000 1.00000
  Dy3 Dy 0.99129 0.12751 0.23764 1.00000
  Dy4 Dy 0.49129 0.87249 0.26236 1.00000
  Dy5 Dy 0.13459 0.86808 0.50000 1.00000
  Dy6 Dy 0.66677 0.12806 0.50000 1.00000
  Dy7 Dy 0.49129 0.87249 0.73764 1.00000
  Dy8 Dy 0.99129 0.12751 0.76236 1.00000
  Er1 Er 0.64005 0.62956 0.00000 1.00000
  Er2 Er 0.97100 0.61665 0.24398 1.00000
  Er3 Er 0.47100 0.38335 0.25602 1.00000
  Er4 Er 0.14005 0.37044 0.50000 1.00000
  Er5 Er 0.47100 0.38335 0.74398 1.00000
  Er6 Er 0.97100 0.61665 0.75602 1.00000
  In1 In 0.14929 0.38096 0.00000 1.00000
  In2 In 0.64929 0.61904 0.50000 1.00000
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