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Dy2Er3In

Alexandria ALEX

Alex-ID: agm005665944 · Space group: Cmmm (#65)

Basic Information

Formula
Dy2Er3In
Alex-ID
agm005665944
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
175.06
ų
Cell a
4.8473
Å
Cell b
4.8280
Å
Cell c
7.8602
Å
α angle
107.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Er3In
Dy
2.00 · 33.3%
Er
3.00 · 50.0%
In
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.1553
eV/atom
Corrected total energy
-26.5973
eV
Raw total energy
-26.5973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
6.3934
Total magnetisation
-0.0048
μB

Additional Information

Prototype ID

AB2C3_57_spg65

Decomposition

DyErIn DyEr5 Dy2In

Computed at

2023-08-18 10:06:40.463875

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: agm005665944).

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 agm005665944
data_agm005665944
_cell_length_a     4.84728
_cell_length_b     4.82805
_cell_length_c     7.86020
_cell_angle_alpha  107.88576
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.06144
_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 0.66181 0.32361 1.00000
  Dy2 Dy 0.00000 0.33819 0.67639 1.00000
  Er1 Er 0.50000 0.16792 0.33585 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.50000 0.83208 0.66415 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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