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DyErIn4

Alexandria ALEX

Alex-ID: agm003752181 · Space group: P-6m2 (#187)

Basic Information

Formula
DyErIn4
Alex-ID
agm003752181
Elements
3
Sites
6
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
151.91
ų
Cell a
5.0181
Å
Cell b
5.0180
Å
Cell c
8.5867
Å
α angle
73.07
°
β angle
73.07
°
γ angle
120.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyErIn4
Dy
1.00 · 16.7%
Er
1.00 · 16.7%
In
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
-0.3590
eV/atom
Corrected total energy
-22.3992
eV
Raw total energy
-22.3992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0492
eV
DOS at Fermi level
2.4593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_144_spg191

Decomposition

ErIn2 Dy3In5 DyIn3

Computed at

2022-04-18 15:30:07.680123

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: agm003752181).

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 agm003752181
data_agm003752181
_cell_length_a     5.01812
_cell_length_b     5.01803
_cell_length_c     8.58673
_cell_angle_alpha  73.07456
_cell_angle_beta   73.07438
_cell_angle_gamma  120.12033
_cell_volume       151.91178
_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 0.00075 0.99780 0.49814 1.00000
  Er1 Er 0.50159 0.49700 0.99811 1.00000
  In1 In 0.60089 0.92980 0.23196 1.00000
  In2 In 0.42989 0.09271 0.73630 1.00000
  In3 In 0.06757 0.39650 0.76556 1.00000
  In4 In 0.90711 0.56990 0.25877 1.00000
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