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Ca4Cd2Ag

Alexandria ALEX

Alex-ID: agm005997895 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca4Cd2Ag
Alex-ID
agm005997895
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
218.15
ų
Cell a
6.5695
Å
Cell b
6.5695
Å
Cell c
6.5695
Å
α angle
110.97
°
β angle
108.73
°
γ angle
108.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Cd2Ag
Ca
4.00 · 57.1%
Ag
1.00 · 14.3%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1006
eV/atom
Formation energy
-0.2221
eV/atom
Corrected total energy
-14.2610
eV
Raw total energy
-14.2610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5423
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_28_spg97

Decomposition

Ca5CdAg2 CaCd

Computed at

2023-09-03 10:31:33

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: agm005997895).

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 agm005997895
data_agm005997895
_cell_length_a     6.56952
_cell_length_b     6.56952
_cell_length_c     6.56952
_cell_angle_alpha  110.96616
_cell_angle_beta   108.72896
_cell_angle_gamma  108.72896
_cell_volume       218.15053
_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 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.50000 1.00000
  Ca4 Ca 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.50000 0.00000 0.50000 1.00000
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