Dy(AlGa2)2

Alexandria ALEX

Alex-ID: agm003452012 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula

Dy(AlGa2)2

Alex-ID

agm003452012

Elements

Sites

Space group

R-3m (#166)

Crystal system

trigonal

Volume

150.51

Å³

Cell a

4.1395

Cell b

4.1395

Cell c

10.4205

α angle

78.54

β angle

78.54

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Dy(AlGa2)2

1.00 · 14.3%

2.00 · 28.6%

4.00 · 57.1%

Energy & Stability

Energy above hull

0.1359

eV/atom

Formation energy

-0.1739

eV/atom

Corrected total energy

-25.4296

Raw total energy

-25.4296

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

2.9402

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4_931_spg166

Decomposition

AlGa4 Al19Ga DyGa3

Computed at

2022-02-15 23:26:30.432626

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: agm003452012).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003452012
data_agm003452012
_cell_length_a     4.13947
_cell_length_b     4.13947
_cell_length_c     10.42049
_cell_angle_alpha  78.54363
_cell_angle_beta   78.54363
_cell_angle_gamma  60.00000
_cell_volume       150.51303
_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 0.00000 0.00000 1.00000
  Al1 Al 0.81235 0.81235 0.56294 1.00000
  Al2 Al 0.18765 0.18765 0.43706 1.00000
  Ga1 Ga 0.72690 0.72690 0.81929 1.00000
  Ga2 Ga 0.90012 0.90012 0.29965 1.00000
  Ga3 Ga 0.27310 0.27310 0.18071 1.00000
  Ga4 Ga 0.09988 0.09988 0.70035 1.00000

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