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Ba3Cd5Ag6

Alexandria ALEX

Alex-ID: agm005704536 · Space group: Immm (#71)

Basic Information

Formula
Ba3Cd5Ag6
Alex-ID
agm005704536
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
373.50
ų
Cell a
4.9262
Å
Cell b
9.2785
Å
Cell c
9.2785
Å
α angle
68.42
°
β angle
74.61
°
γ angle
74.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Cd5Ag6
Ba
3.00 · 21.4%
Cd
5.00 · 35.7%
Ag
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-0.2407
eV/atom
Corrected total energy
-30.8631
eV
Raw total energy
-30.8631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0484
eV
DOS at Fermi level
5.7261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_14_spg71

Decomposition

BaCd3Ag2 BaAg2

Computed at

2023-06-30 05:46:17.879470

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: agm005704536).

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 agm005704536
data_agm005704536
_cell_length_a     4.92616
_cell_length_b     9.27850
_cell_length_c     9.27850
_cell_angle_alpha  68.42253
_cell_angle_beta   74.60566
_cell_angle_gamma  74.60566
_cell_volume       373.50462
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.68874 0.31126 0.31126 1.00000
  Ba3 Ba 0.31126 0.68874 0.68874 1.00000
  Cd1 Cd 0.67503 0.67476 0.97518 1.00000
  Cd2 Cd 0.32497 0.32524 0.02482 1.00000
  Cd3 Cd 0.67503 0.97518 0.67476 1.00000
  Cd4 Cd 0.32497 0.02482 0.32524 1.00000
  Cd5 Cd 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.71077 0.28923 1.00000
  Ag2 Ag 0.50000 0.28923 0.71077 1.00000
  Ag3 Ag 0.88054 0.39934 0.83958 1.00000
  Ag4 Ag 0.11946 0.60066 0.16042 1.00000
  Ag5 Ag 0.88054 0.83958 0.39934 1.00000
  Ag6 Ag 0.11946 0.16042 0.60066 1.00000
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