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Zn(InPd)2

Alexandria ALEX

Alex-ID: agm002384697 · Space group: Immm (#71)

Basic Information

Formula
Zn(InPd)2
Alex-ID
agm002384697
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
93.95
ų
Cell a
4.1355
Å
Cell b
5.3018
Å
Cell c
5.3018
Å
α angle
64.95
°
β angle
67.59
°
γ angle
67.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(InPd)2
Zn
1.00 · 20.0%
Pd
2.00 · 40.0%
In
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
-0.4058
eV/atom
Corrected total energy
-19.2321
eV
Raw total energy
-19.2321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0318
eV
DOS at Fermi level
1.6465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

Zn2Pd In3Pd2 ZnPd

Computed at

2019-05-01 23:23:38

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: agm002384697).

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 agm002384697
data_agm002384697
_cell_length_a     4.13553
_cell_length_b     5.30178
_cell_length_c     5.30178
_cell_angle_alpha  64.94562
_cell_angle_beta   67.59455
_cell_angle_gamma  67.59454
_cell_volume       93.94655
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.25889 0.74111 1.00000
  Pd2 Pd 0.50000 0.74111 0.25889 1.00000
  In1 In 0.80375 0.69608 0.69608 1.00000
  In2 In 0.19625 0.30392 0.30392 1.00000
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