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Dy2(YGa)3

Alexandria ALEX

Alex-ID: agm010088136 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Dy2(YGa)3
Alex-ID
agm010088136
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
420.88
ų
Cell a
8.6150
Å
Cell b
8.6150
Å
Cell c
6.5481
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2(YGa)3
Dy
4.00 · 25.0%
Y
6.00 · 37.5%
Ga
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.4959
eV/atom
Corrected total energy
-83.3040
eV
Raw total energy
-83.3040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.8697
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C3_61_spg193

Decomposition

Y3Ga2 Dy3Ga2 Dy

Computed at

2024-05-11 07:16:53.762178

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: agm010088136).

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 agm010088136
data_agm010088136
_cell_length_a     8.61504
_cell_length_b     8.61504
_cell_length_c     6.54812
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       420.88381
_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 0.33333 0.66667 0.00000 1.00000
  Dy2 Dy 0.66667 0.33333 0.50000 1.00000
  Dy3 Dy 0.66667 0.33333 0.00000 1.00000
  Dy4 Dy 0.33333 0.66667 0.50000 1.00000
  Y1 Y 0.00000 0.24383 0.75000 1.00000
  Y2 Y 0.24383 0.00000 0.75000 1.00000
  Y3 Y 0.75617 0.75617 0.75000 1.00000
  Y4 Y 0.00000 0.75617 0.25000 1.00000
  Y5 Y 0.75617 0.00000 0.25000 1.00000
  Y6 Y 0.24383 0.24383 0.25000 1.00000
  Ga1 Ga 0.00000 0.59831 0.75000 1.00000
  Ga2 Ga 0.59831 0.00000 0.75000 1.00000
  Ga3 Ga 0.40169 0.40169 0.75000 1.00000
  Ga4 Ga 0.00000 0.40169 0.25000 1.00000
  Ga5 Ga 0.40169 0.00000 0.25000 1.00000
  Ga6 Ga 0.59831 0.59831 0.25000 1.00000
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