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Dy2Y2InGa4

Alexandria ALEX

Alex-ID: agm004567604 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Dy2Y2InGa4
Alex-ID
agm004567604
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
229.70
ų
Cell a
6.7807
Å
Cell b
6.7807
Å
Cell c
6.7807
Å
α angle
95.49
°
β angle
116.88
°
γ angle
116.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Y2InGa4
Dy
2.00 · 22.2%
Y
2.00 · 22.2%
In
1.00 · 11.1%
Ga
4.00 · 44.4%

Energy & Stability

Energy above hull
0.4759
eV/atom
Formation energy
-0.1650
eV/atom
Corrected total energy
-38.5058
eV
Raw total energy
-38.5058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7468
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Dy2InGa2 YGa

Computed at

2022-06-19 13:44:37.924424

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: agm004567604).

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 agm004567604
data_agm004567604
_cell_length_a     6.78071
_cell_length_b     6.78071
_cell_length_c     6.78071
_cell_angle_alpha  95.49079
_cell_angle_beta   116.88217
_cell_angle_gamma  116.88217
_cell_volume       229.69764
_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 1.00000 0.68445 0.68445 1.00000
  Dy2 Dy 0.00000 0.31555 0.31555 1.00000
  Y1 Y 0.50000 0.75000 0.25000 1.00000
  Y2 Y 0.50000 0.25000 0.75000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.73890 0.26110 1.00000
  Ga2 Ga 0.47779 0.73890 0.73890 1.00000
  Ga3 Ga 0.00000 0.26110 0.73890 1.00000
  Ga4 Ga 0.52221 0.26110 0.26110 1.00000
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