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ZrCdSn

Alexandria ALEX

Alex-ID: agm015316367 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
ZrCdSn
Alex-ID
agm015316367
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
133.51
ų
Cell a
4.2564
Å
Cell b
4.3027
Å
Cell c
7.5972
Å
α angle
90.00
°
β angle
106.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCdSn
Zr
2.00 · 33.3%
Cd
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-0.3086
eV/atom
Corrected total energy
-28.8007
eV
Raw total energy
-28.8007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0263
eV
DOS at Fermi level
2.9464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_164_spg2

Decomposition

Zr5Sn4 Cd ZrSn2

Computed at

2025-04-16 05:57:57

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: agm015316367).

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 agm015316367
data_agm015316367
_cell_length_a     4.25639
_cell_length_b     4.30272
_cell_length_c     7.59717
_cell_angle_alpha  90.00000
_cell_angle_beta   106.35168
_cell_angle_gamma  90.00000
_cell_volume       133.50726
_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 0.65934 0.00000 0.31802 1.00000
  Zr2 Zr 0.34066 0.00000 0.68198 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.82962 0.50000 0.65949 1.00000
  Sn2 Sn 0.17038 0.50000 0.34051 1.00000
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