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Ba2Dy(ZnIn)2

Alexandria ALEX

Alex-ID: agm026503577 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2Dy(ZnIn)2
Alex-ID
agm026503577
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
238.78
ų
Cell a
4.7557
Å
Cell b
4.7557
Å
Cell c
12.4975
Å
α angle
79.02
°
β angle
100.98
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Dy(ZnIn)2
Ba
2.00 · 28.6%
Dy
1.00 · 14.3%
Zn
2.00 · 28.6%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-0.3400
eV/atom
Corrected total energy
-18.9249
eV
Raw total energy
-18.9249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
4.5059
Total magnetisation
0.5741
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

DyZn2 BaIn

Computed at

2025-04-19 22:26:58

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: agm026503577).

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 agm026503577
data_agm026503577
_cell_length_a     4.75572
_cell_length_b     4.75572
_cell_length_c     12.49753
_cell_angle_alpha  79.01820
_cell_angle_beta   100.98180
_cell_angle_gamma  120.00359
_cell_volume       238.78254
_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 0.11250 0.88750 0.33697 1.00000
  Ba2 Ba 0.88750 0.11250 0.66303 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.62730 0.37270 0.88243 1.00000
  Zn2 Zn 0.37270 0.62730 0.11757 1.00000
  In1 In 0.71550 0.28450 0.14599 1.00000
  In2 In 0.28450 0.71550 0.85401 1.00000
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