Navigation

HEAS Data Platform · Materials Science Database

Ba2DyAg3Bi4

Alexandria ALEX

Alex-ID: agm004530791 · Space group: P-4m2 (#115)

Basic Information

Formula
Ba2DyAg3Bi4
Alex-ID
agm004530791
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
319.02
ų
Cell a
5.0435
Å
Cell b
5.0435
Å
Cell c
12.5418
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2DyAg3Bi4
Ba
2.00 · 20.0%
Dy
1.00 · 10.0%
Ag
3.00 · 30.0%
Bi
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
-0.5042
eV/atom
Corrected total energy
-37.5685
eV
Raw total energy
-37.5685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.3281
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

BaAgBi Ba(AgBi)2 DyBi

Computed at

2022-06-21 00:36:02.706116

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: agm004530791).

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 agm004530791
data_agm004530791
_cell_length_a     5.04349
_cell_length_b     5.04349
_cell_length_c     12.54178
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.02304
_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 0.50000 0.00000 0.22720 1.00000
  Ba2 Ba 0.00000 0.50000 0.77280 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.50000 0.00000 0.87247 1.00000
  Ag3 Ag 0.00000 0.50000 0.12753 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  Bi3 Bi 0.50000 0.00000 0.64187 1.00000
  Bi4 Bi 0.00000 0.50000 0.35813 1.00000
Get direct link