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Dy3ErIn2

Alexandria ALEX

Alex-ID: agm040673268 · Space group: P2_1/m (#11)

Basic Information

Formula
Dy3ErIn2
Alex-ID
agm040673268
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
339.47
ų
Cell a
5.1700
Å
Cell b
6.7027
Å
Cell c
9.7966
Å
α angle
89.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3ErIn2
Dy
6.00 · 50.0%
Er
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.3455
eV/atom
Corrected total energy
-51.9722
eV
Raw total energy
-51.9722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
11.1666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_477_spg11

Decomposition

DyErIn Dy2In

Computed at

2024-10-14 04:22:43.635818

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: agm040673268).

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 agm040673268
data_agm040673268
_cell_length_a     5.16998
_cell_length_b     6.70266
_cell_length_c     9.79656
_cell_angle_alpha  89.56572
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       339.46647
_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 0.25000 0.68392 0.93101 1.00000
  Dy2 Dy 0.75000 0.31608 0.06899 1.00000
  Dy3 Dy 0.25000 0.03541 0.21308 1.00000
  Dy4 Dy 0.75000 0.96459 0.78692 1.00000
  Dy5 Dy 0.75000 0.81211 0.43109 1.00000
  Dy6 Dy 0.25000 0.18789 0.56891 1.00000
  Er1 Er 0.75000 0.46499 0.71393 1.00000
  Er2 Er 0.25000 0.53501 0.28607 1.00000
  In1 In 0.75000 0.79090 0.10867 1.00000
  In2 In 0.25000 0.20910 0.89133 1.00000
  In3 In 0.25000 0.70924 0.60657 1.00000
  In4 In 0.75000 0.29076 0.39343 1.00000
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