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Ca6Cd2Ag

Alexandria ALEX

Alex-ID: agm005667008 · Space group: Fmmm (#69)

Basic Information

Formula
Ca6Cd2Ag
Alex-ID
agm005667008
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
290.55
ų
Cell a
5.4036
Å
Cell b
7.1283
Å
Cell c
8.5875
Å
α angle
83.15
°
β angle
71.66
°
γ angle
67.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Cd2Ag
Ca
6.00 · 66.7%
Cd
2.00 · 22.2%
Ag
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-0.2304
eV/atom
Corrected total energy
-18.7841
eV
Raw total energy
-18.7841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_680_spg12

Decomposition

Ca2Cd Ca5CdAg2 Ca

Computed at

2023-07-06 13:17:11.390939

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: agm005667008).

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 agm005667008
data_agm005667008
_cell_length_a     5.40360
_cell_length_b     7.12833
_cell_length_c     8.58749
_cell_angle_alpha  83.15067
_cell_angle_beta   71.66209
_cell_angle_gamma  67.72684
_cell_volume       290.55366
_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
  Ca1 Ca 0.97811 0.21751 0.82627 1.00000
  Ca2 Ca 0.30438 0.21750 0.17375 1.00000
  Ca3 Ca 0.69562 0.78250 0.82625 1.00000
  Ca4 Ca 0.36334 0.77332 0.50000 1.00000
  Ca5 Ca 0.63666 0.22668 0.50000 1.00000
  Ca6 Ca 0.02189 0.78249 0.17373 1.00000
  Cd1 Cd 0.32773 0.50000 0.84454 1.00000
  Cd2 Cd 0.67227 0.50000 0.15546 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
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