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ZrCdAg

Alexandria ALEX

Alex-ID: agm070103089 · Space group: Immm (#71)

Basic Information

Formula
ZrCdAg
Alex-ID
agm070103089
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
120.64
ų
Cell a
5.6968
Å
Cell b
5.6968
Å
Cell c
5.6968
Å
α angle
129.35
°
β angle
118.42
°
γ angle
83.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCdAg
Zr
2.00 · 33.3%
Cd
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.0893
eV/atom
Corrected total energy
-25.1819
eV
Raw total energy
-25.1819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
3.1264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_614_spg44

Decomposition

ZrCdAg

Computed at

2025-04-15 03:51:31

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: agm070103089).

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 agm070103089
data_agm070103089
_cell_length_a     5.69681
_cell_length_b     5.69681
_cell_length_c     5.69681
_cell_angle_alpha  129.34647
_cell_angle_beta   118.42139
_cell_angle_gamma  83.68694
_cell_volume       120.63844
_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
  Zr1 Zr 0.75204 0.00000 0.75204 1.00000
  Zr2 Zr 0.24796 0.00000 0.24796 1.00000
  Cd1 Cd 0.66860 0.66860 0.00000 1.00000
  Cd2 Cd 0.33140 0.33140 0.00000 1.00000
  Ag1 Ag 0.83484 0.33484 0.50000 1.00000
  Ag2 Ag 0.16516 0.66516 0.50000 1.00000
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