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Zr3(CdSn)4

Alexandria ALEX

Alex-ID: agm010052875 · Space group: C2/m (#12)

Basic Information

Formula
Zr3(CdSn)4
Alex-ID
agm010052875
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.72
ų
Cell a
10.5669
Å
Cell b
10.5669
Å
Cell c
7.8796
Å
α angle
83.65
°
β angle
83.65
°
γ angle
17.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(CdSn)4
Zr
3.00 · 27.3%
Cd
4.00 · 36.4%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1826
eV/atom
Formation energy
-0.1385
eV/atom
Corrected total energy
-46.8737
eV
Raw total energy
-46.8737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0420
eV
DOS at Fermi level
6.1389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_153_spg2

Decomposition

Zr5Sn4 Cd ZrSn2

Computed at

2024-03-19 18:26:37

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: agm010052875).

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 agm010052875
data_agm010052875
_cell_length_a     10.56686
_cell_length_b     10.56686
_cell_length_c     7.87956
_cell_angle_alpha  83.64681
_cell_angle_beta   83.64681
_cell_angle_gamma  17.07540
_cell_volume       256.71906
_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 0.90060 0.90060 0.17180 1.00000
  Zr2 Zr 0.09940 0.09940 0.82820 1.00000
  Zr3 Zr 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.62570 0.62570 0.47136 1.00000
  Cd2 Cd 0.31830 0.31830 0.91981 1.00000
  Cd3 Cd 0.37430 0.37430 0.52864 1.00000
  Cd4 Cd 0.68170 0.68170 0.08019 1.00000
  Sn1 Sn 0.73094 0.73094 0.69769 1.00000
  Sn2 Sn 0.26906 0.26906 0.30231 1.00000
  Sn3 Sn 0.53650 0.53650 0.16456 1.00000
  Sn4 Sn 0.46350 0.46350 0.83544 1.00000
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