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Cs2Cd3Ag4

Alexandria ALEX

Alex-ID: agm005663887 · Space group: Ibam (#72)

Basic Information

Formula
Cs2Cd3Ag4
Alex-ID
agm005663887
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
710.46
ų
Cell a
10.0258
Å
Cell b
9.8515
Å
Cell c
9.8515
Å
α angle
67.31
°
β angle
59.41
°
γ angle
59.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Cd3Ag4
Cs
4.00 · 22.2%
Cd
6.00 · 33.3%
Ag
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1108
eV/atom
Formation energy
0.0569
eV/atom
Corrected total energy
-30.7536
eV
Raw total energy
-30.7536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
9.0502
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_682_spg72

Decomposition

Cs2CdAg2 CsCd3Ag2 CdAg3

Computed at

2023-06-26 16:48:50.024715

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: agm005663887).

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 agm005663887
data_agm005663887
_cell_length_a     10.02578
_cell_length_b     9.85153
_cell_length_c     9.85153
_cell_angle_alpha  67.31166
_cell_angle_beta   59.41316
_cell_angle_gamma  59.41315
_cell_volume       710.45598
_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
  Cs1 Cs 0.74705 0.61819 0.38181 1.00000
  Cs2 Cs 0.75295 0.11819 0.88181 1.00000
  Cs3 Cs 0.24705 0.88181 0.11819 1.00000
  Cs4 Cs 0.25295 0.38181 0.61819 1.00000
  Cd1 Cd 0.25000 0.53461 0.96539 1.00000
  Cd2 Cd 0.25000 0.96539 0.53461 1.00000
  Cd3 Cd 0.75000 0.03461 0.46539 1.00000
  Cd4 Cd 0.75000 0.75000 0.75000 1.00000
  Cd5 Cd 0.75000 0.46539 0.03461 1.00000
  Cd6 Cd 0.25000 0.25000 0.25000 1.00000
  Ag1 Ag 0.48544 0.89976 0.64836 1.00000
  Ag2 Ag 0.98544 0.14836 0.39976 1.00000
  Ag3 Ag 0.53356 0.60024 0.85164 1.00000
  Ag4 Ag 0.51456 0.10024 0.35164 1.00000
  Ag5 Ag 0.01456 0.85164 0.60024 1.00000
  Ag6 Ag 0.46644 0.39976 0.14836 1.00000
  Ag7 Ag 0.03356 0.35164 0.10024 1.00000
  Ag8 Ag 0.96644 0.64836 0.89976 1.00000
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