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Dy2Er8In3

Alexandria ALEX

Alex-ID: agm003358675 · Space group: R-3m (#166)

Basic Information

Formula
Dy2Er8In3
Alex-ID
agm003358675
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
404.04
ų
Cell a
6.3470
Å
Cell b
6.3470
Å
Cell c
12.1470
Å
α angle
74.86
°
β angle
74.86
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Er8In3
Dy
2.00 · 15.4%
Er
8.00 · 61.5%
In
3.00 · 23.1%

Energy & Stability

Energy above hull
0.3723
eV/atom
Formation energy
0.1332
eV/atom
Corrected total energy
-52.2882
eV
Raw total energy
-52.2882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1661
Total magnetisation
2.0761
μB

Additional Information

Prototype ID

A2B3C8_139_spg166

Decomposition

DyErIn Er2In DyEr5

Computed at

2022-02-03 06:55:59.095695

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: agm003358675).

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 agm003358675
data_agm003358675
_cell_length_a     6.34703
_cell_length_b     6.34703
_cell_length_c     12.14696
_cell_angle_alpha  74.85516
_cell_angle_beta   74.85516
_cell_angle_gamma  60.00000
_cell_volume       404.03532
_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 0.63681 0.63681 0.08957 1.00000
  Dy2 Dy 0.36319 0.36319 0.91043 1.00000
  Er1 Er 0.72682 0.72682 0.81955 1.00000
  Er2 Er 0.27318 0.27318 0.18045 1.00000
  Er3 Er 0.22130 0.71962 0.33946 1.00000
  Er4 Er 0.71962 0.22130 0.33946 1.00000
  Er5 Er 0.71962 0.71962 0.33946 1.00000
  Er6 Er 0.28038 0.77870 0.66054 1.00000
  Er7 Er 0.77870 0.28038 0.66054 1.00000
  Er8 Er 0.28038 0.28038 0.66054 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.81226 0.81226 0.56321 1.00000
  In3 In 0.18774 0.18774 0.43679 1.00000
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