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Zr3CdIn2

Alexandria ALEX

Alex-ID: agm017881688 · Space group: Cmmm (#65)

Basic Information

Formula
Zr3CdIn2
Alex-ID
agm017881688
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
132.04
ų
Cell a
4.4822
Å
Cell b
4.4085
Å
Cell c
7.0510
Å
α angle
90.00
°
β angle
108.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3CdIn2
Zr
3.00 · 50.0%
Cd
1.00 · 16.7%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.2476
eV/atom
Corrected total energy
-33.5927
eV
Raw total energy
-33.5927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
5.5996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2231_spg65

Decomposition

Zr2CdIn ZrIn

Computed at

2025-01-19 14:04:10

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: agm017881688).

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 agm017881688
data_agm017881688
_cell_length_a     4.48217
_cell_length_b     4.40852
_cell_length_c     7.05099
_cell_angle_alpha  90.00000
_cell_angle_beta   108.60788
_cell_angle_gamma  90.00000
_cell_volume       132.04239
_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 0.16719 0.00000 0.33424 1.00000
  Zr2 Zr 0.50000 0.00000 0.00000 1.00000
  Zr3 Zr 0.83281 0.00000 0.66576 1.00000
  Cd1 Cd 0.00000 0.50000 0.00000 1.00000
  In1 In 0.33524 0.50000 0.67073 1.00000
  In2 In 0.66476 0.50000 0.32927 1.00000
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