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Zr3Cd12Ag

Alexandria ALEX

Alex-ID: agm044625188 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Zr3Cd12Ag
Alex-ID
agm044625188
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
341.11
ų
Cell a
4.4893
Å
Cell b
4.4893
Å
Cell c
16.9253
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Cd12Ag
Zr
3.00 · 18.8%
Cd
12.00 · 75.0%
Ag
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.0812
eV/atom
Corrected total energy
-40.8775
eV
Raw total energy
-40.8775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

ZrCd7 Cd2Ag ZrCd3

Computed at

2024-12-24 03:14:09

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: agm044625188).

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 agm044625188
data_agm044625188
_cell_length_a     4.48927
_cell_length_b     4.48927
_cell_length_c     16.92535
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       341.10563
_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 0.50000 0.50000 0.24393 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  Zr3 Zr 0.50000 0.50000 0.75607 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.24591 1.00000
  Cd3 Cd 0.00000 0.00000 0.50000 1.00000
  Cd4 Cd 0.00000 0.00000 0.75409 1.00000
  Cd5 Cd 0.00000 0.50000 0.12020 1.00000
  Cd6 Cd 0.00000 0.50000 0.37284 1.00000
  Cd7 Cd 0.00000 0.50000 0.62716 1.00000
  Cd8 Cd 0.00000 0.50000 0.87980 1.00000
  Cd9 Cd 0.50000 0.00000 0.12020 1.00000
  Cd10 Cd 0.50000 0.00000 0.37284 1.00000
  Cd11 Cd 0.50000 0.00000 0.62716 1.00000
  Cd12 Cd 0.50000 0.00000 0.87980 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
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