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Ba2Cd4Ag5

Alexandria ALEX

Alex-ID: agm005652763 · Space group: Fmmm (#69)

Basic Information

Formula
Ba2Cd4Ag5
Alex-ID
agm005652763
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
291.28
ų
Cell a
6.0666
Å
Cell b
6.0666
Å
Cell c
9.5393
Å
α angle
99.51
°
β angle
99.51
°
γ angle
118.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Cd4Ag5
Ba
2.00 · 18.2%
Cd
4.00 · 36.4%
Ag
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-0.2045
eV/atom
Corrected total energy
-24.0457
eV
Raw total energy
-24.0457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Ba2(CdAg)5 BaCdAg5 BaAg2

Computed at

2023-06-21 09:32:15.933436

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: agm005652763).

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 agm005652763
data_agm005652763
_cell_length_a     6.06665
_cell_length_b     6.06665
_cell_length_c     9.53928
_cell_angle_alpha  99.50810
_cell_angle_beta   99.50810
_cell_angle_gamma  118.71905
_cell_volume       291.27587
_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 0.86102 0.86102 0.72203 1.00000
  Ba2 Ba 0.13898 0.13898 0.27797 1.00000
  Cd1 Cd 0.46878 0.78675 0.25553 1.00000
  Cd2 Cd 0.53122 0.21325 0.74447 1.00000
  Cd3 Cd 0.21325 0.53122 0.74447 1.00000
  Cd4 Cd 0.78675 0.46878 0.25553 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.00000 1.00000
  Ag3 Ag 0.00000 0.50000 0.00000 1.00000
  Ag4 Ag 0.75000 0.25000 0.50000 1.00000
  Ag5 Ag 0.25000 0.75000 0.50000 1.00000
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