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Cd3CuAg2

Alexandria ALEX

Alex-ID: agm005709818 · Space group: Cmmm (#65)

Basic Information

Formula
Cd3CuAg2
Alex-ID
agm005709818
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
222.62
ų
Cell a
4.3007
Å
Cell b
6.7660
Å
Cell c
8.0689
Å
α angle
90.00
°
β angle
89.99
°
γ angle
71.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3CuAg2
Cd
6.00 · 50.0%
Cu
2.00 · 16.7%
Ag
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
0.0143
eV/atom
Corrected total energy
-25.0944
eV
Raw total energy
-25.0944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
2.1000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Cd8Ag5 Cu CdAg

Computed at

2023-08-29 15:07:30.591801

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: agm005709818).

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 agm005709818
data_agm005709818
_cell_length_a     4.30070
_cell_length_b     6.76598
_cell_length_c     8.06891
_cell_angle_alpha  89.99693
_cell_angle_beta   89.99036
_cell_angle_gamma  71.46900
_cell_volume       222.61931
_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
  Cd1 Cd 0.83069 0.33904 0.76447 1.00000
  Cd2 Cd 0.49984 1.00000 0.24121 1.00000
  Cd3 Cd 0.16931 0.66096 0.23553 1.00000
  Cd4 Cd 0.83027 0.33904 0.23553 1.00000
  Cd5 Cd 0.16973 0.66096 0.76447 1.00000
  Cd6 Cd 0.50016 0.00000 0.75879 1.00000
  Cu1 Cu 0.33052 0.33896 1.00000 1.00000
  Cu2 Cu 0.66948 0.66104 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Ag3 Ag 0.33309 0.33382 0.50000 1.00000
  Ag4 Ag 0.66691 0.66618 0.50000 1.00000
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