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Dy6ErIn4

Alexandria ALEX

Alex-ID: agm003662600 · Space group: I-42m (#121)

Basic Information

Formula
Dy6ErIn4
Alex-ID
agm003662600
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
347.90
ų
Cell a
8.0051
Å
Cell b
8.0051
Å
Cell c
8.0051
Å
α angle
85.70
°
β angle
122.51
°
γ angle
122.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6ErIn4
Dy
6.00 · 54.5%
Er
1.00 · 9.1%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2921
eV/atom
Formation energy
-0.0780
eV/atom
Corrected total energy
-44.1220
eV
Raw total energy
-44.1220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9271
Total magnetisation
0.7026
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

DyErIn Dy5In3

Computed at

2022-04-08 11:22:16.565608

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: agm003662600).

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 agm003662600
data_agm003662600
_cell_length_a     8.00506
_cell_length_b     8.00506
_cell_length_c     8.00506
_cell_angle_alpha  85.70377
_cell_angle_beta   122.51067
_cell_angle_gamma  122.51067
_cell_volume       347.89536
_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 1.00000 0.90262 0.52651 1.00000
  Dy2 Dy 1.00000 0.52651 0.90262 1.00000
  Dy3 Dy 0.62389 0.09738 0.09738 1.00000
  Dy4 Dy 0.50000 0.00000 0.50000 1.00000
  Dy5 Dy 0.37611 0.47349 0.47349 1.00000
  Dy6 Dy 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  In1 In 1.00000 0.26443 0.60026 1.00000
  In2 In 0.66417 0.39974 0.39974 1.00000
  In3 In 1.00000 0.60026 0.26443 1.00000
  In4 In 0.33583 0.73557 0.73557 1.00000
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