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Zr2Cd3In

Alexandria ALEX

Alex-ID: agm005807590 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Cd3In
Alex-ID
agm005807590
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.24
ų
Cell a
3.0547
Å
Cell b
9.1193
Å
Cell c
10.5836
Å
α angle
107.86
°
β angle
90.00
°
γ angle
99.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Cd3In
Zr
4.00 · 33.3%
Cd
6.00 · 50.0%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1683
eV/atom
Formation energy
-0.0127
eV/atom
Corrected total energy
-45.4251
eV
Raw total energy
-45.4251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0322
eV
DOS at Fermi level
7.0892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3114_spg12

Decomposition

Zr2CdIn Zr2Cd5In

Computed at

2023-08-25 13:43:00.750078

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: agm005807590).

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 agm005807590
data_agm005807590
_cell_length_a     3.05466
_cell_length_b     9.11928
_cell_length_c     10.58363
_cell_angle_alpha  107.85645
_cell_angle_beta   89.99997
_cell_angle_gamma  99.64155
_cell_volume       276.23987
_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 0.43860 0.87721 0.86326 1.00000
  Zr2 Zr 0.56140 0.12279 0.13674 1.00000
  Zr3 Zr 0.73093 0.46185 0.11000 1.00000
  Zr4 Zr 0.26907 0.53815 0.89000 1.00000
  Cd1 Cd 0.30045 0.60090 0.61729 1.00000
  Cd2 Cd 0.96398 0.92796 0.61388 1.00000
  Cd3 Cd 0.64027 0.28055 0.64938 1.00000
  Cd4 Cd 0.35973 0.71945 0.35062 1.00000
  Cd5 Cd 0.03602 0.07204 0.38612 1.00000
  Cd6 Cd 0.69955 0.39910 0.38271 1.00000
  In1 In 0.90460 0.80921 0.09797 1.00000
  In2 In 0.09540 0.19079 0.90203 1.00000
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