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Dy3(ErIn3)2

Alexandria ALEX

Alex-ID: agm003348841 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy3(ErIn3)2
Alex-ID
agm003348841
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
369.24
ų
Cell a
5.7638
Å
Cell b
5.7638
Å
Cell c
11.8382
Å
α angle
104.09
°
β angle
104.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(ErIn3)2
Dy
3.00 · 27.3%
Er
2.00 · 18.2%
In
6.00 · 54.5%

Energy & Stability

Energy above hull
0.5533
eV/atom
Formation energy
0.1143
eV/atom
Corrected total energy
-38.2971
eV
Raw total energy
-38.2971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8850
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C6_169_spg139

Decomposition

Dy2ErIn3 DyEr2In3 Dy3In5

Computed at

2022-02-02 17:19:29.210742

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: agm003348841).

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 agm003348841
data_agm003348841
_cell_length_a     5.76384
_cell_length_b     5.76384
_cell_length_c     11.83816
_cell_angle_alpha  104.08985
_cell_angle_beta   104.08985
_cell_angle_gamma  90.00000
_cell_volume       369.24258
_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
  Dy2 Dy 0.85295 0.85295 0.70591 1.00000
  Dy3 Dy 0.14705 0.14705 0.29409 1.00000
  Er1 Er 0.42412 0.42412 0.84824 1.00000
  Er2 Er 0.57588 0.57588 0.15176 1.00000
  In1 In 0.07131 0.57131 0.14262 1.00000
  In2 In 0.57131 0.07131 0.14262 1.00000
  In3 In 0.92869 0.42869 0.85738 1.00000
  In4 In 0.42869 0.92869 0.85738 1.00000
  In5 In 0.71371 0.71371 0.42742 1.00000
  In6 In 0.28629 0.28629 0.57258 1.00000
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