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Zr3Cd3In2

Alexandria ALEX

Alex-ID: agm009065337 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Zr3Cd3In2
Alex-ID
agm009065337
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
175.45
ų
Cell a
4.4113
Å
Cell b
4.5408
Å
Cell c
8.7590
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Cd3In2
Zr
3.00 · 37.5%
Cd
3.00 · 37.5%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
-0.1530
eV/atom
Corrected total energy
-35.1786
eV
Raw total energy
-35.1786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0266
eV
DOS at Fermi level
4.1643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_18_spg47

Decomposition

Zr2CdIn ZrCd2In

Computed at

2024-05-06 02:56:20.662347

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: agm009065337).

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 agm009065337
data_agm009065337
_cell_length_a     4.41132
_cell_length_b     4.54076
_cell_length_c     8.75904
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.45014
_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 0.00000 0.50000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Zr3 Zr 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.74804 1.00000
  Cd2 Cd 0.50000 0.50000 0.25196 1.00000
  Cd3 Cd 0.00000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.74837 1.00000
  In2 In 0.00000 0.00000 0.25163 1.00000
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