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Dy2MgIn3

Alexandria ALEX

Alex-ID: agm016748403 · Space group: Imm2 (#44)

Basic Information

Formula
Dy2MgIn3
Alex-ID
agm016748403
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
151.24
ų
Cell a
6.1031
Å
Cell b
6.1031
Å
Cell c
6.1031
Å
α angle
131.98
°
β angle
109.45
°
γ angle
89.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2MgIn3
Dy
2.00 · 33.3%
Mg
1.00 · 16.7%
In
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-0.3726
eV/atom
Corrected total energy
-21.3468
eV
Raw total energy
-21.3468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Dy3In5 DyMgIn2 DyMgIn

Computed at

2025-04-13 16:41:46

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: agm016748403).

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 agm016748403
data_agm016748403
_cell_length_a     6.10309
_cell_length_b     6.10309
_cell_length_c     6.10309
_cell_angle_alpha  131.97575
_cell_angle_beta   109.45187
_cell_angle_gamma  89.89510
_cell_volume       151.23580
_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 0.75054 0.49965 0.25089 1.00000
  Dy2 Dy 0.24876 0.49965 0.74911 1.00000
  Mg1 Mg 0.66887 0.16887 0.50000 1.00000
  In1 In 0.33924 0.83924 0.50000 1.00000
  In2 In 0.82828 0.82828 0.00000 1.00000
  In3 In 0.16421 0.16421 0.00000 1.00000
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