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Ba2Cd5Ag

Alexandria ALEX

Alex-ID: agm005990298 · Space group: Cmcm (#63)

Basic Information

Formula
Ba2Cd5Ag
Alex-ID
agm005990298
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
485.50
ų
Cell a
5.0833
Å
Cell b
9.5098
Å
Cell c
10.4222
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Cd5Ag
Ba
4.00 · 25.0%
Cd
10.00 · 62.5%
Ag
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-0.2672
eV/atom
Corrected total energy
-26.9044
eV
Raw total energy
-26.9044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0568
eV
DOS at Fermi level
10.9019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

BaCd2 BaCd3Ag2 Ba3Cd11

Computed at

2023-08-21 15:35:46

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: agm005990298).

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 agm005990298
data_agm005990298
_cell_length_a     5.08329
_cell_length_b     9.50984
_cell_length_c     10.42223
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.50157
_cell_volume       485.49696
_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 0.80163 0.60325 0.75000 1.00000
  Ba2 Ba 0.19837 0.39675 0.25000 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Ba4 Ba 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.18763 0.37525 0.89011 1.00000
  Cd2 Cd 0.81237 0.62475 0.10989 1.00000
  Cd3 Cd 0.18763 0.37525 0.60989 1.00000
  Cd4 Cd 0.81237 0.62475 0.39011 1.00000
  Cd5 Cd 0.34867 0.69734 0.97839 1.00000
  Cd6 Cd 0.65133 0.30266 0.02161 1.00000
  Cd7 Cd 0.34867 0.69734 0.52161 1.00000
  Cd8 Cd 0.65133 0.30266 0.47839 1.00000
  Cd9 Cd 0.59496 0.18992 0.75000 1.00000
  Cd10 Cd 0.40504 0.81008 0.25000 1.00000
  Ag1 Ag 0.43990 0.87979 0.75000 1.00000
  Ag2 Ag 0.56010 0.12021 0.25000 1.00000
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