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Ba2Dy(GaAg)2

Alexandria ALEX

Alex-ID: agm024082734 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Dy(GaAg)2
Alex-ID
agm024082734
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
227.43
ų
Cell a
12.1803
Å
Cell b
12.1803
Å
Cell c
12.1803
Å
α angle
22.26
°
β angle
22.26
°
γ angle
22.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Dy(GaAg)2
Ba
2.00 · 28.6%
Dy
1.00 · 14.3%
Ga
2.00 · 28.6%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-0.3737
eV/atom
Corrected total energy
-22.8259
eV
Raw total energy
-22.8259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7212
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Dy3Ga5 BaAg BaAg2 BaGa2

Computed at

2025-05-02 09:34:54

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: agm024082734).

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 agm024082734
data_agm024082734
_cell_length_a     12.18026
_cell_length_b     12.18026
_cell_length_c     12.18026
_cell_angle_alpha  22.26187
_cell_angle_beta   22.26187
_cell_angle_gamma  22.26187
_cell_volume       227.42586
_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
  Ba1 Ba 0.10794 0.10794 0.10794 1.00000
  Ba2 Ba 0.89206 0.89206 0.89206 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.62327 0.62327 0.62327 1.00000
  Ga2 Ga 0.37673 0.37673 0.37673 1.00000
  Ag1 Ag 0.70915 0.70915 0.70915 1.00000
  Ag2 Ag 0.29085 0.29085 0.29085 1.00000
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