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Zr3In4Pd

Alexandria ALEX

Alex-ID: agm005999225 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Zr3In4Pd
Alex-ID
agm005999225
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
168.87
ų
Cell a
3.1985
Å
Cell b
3.1985
Å
Cell c
16.5067
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3In4Pd
Pd
1.00 · 12.5%
Zr
3.00 · 37.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-0.3578
eV/atom
Corrected total energy
-44.7782
eV
Raw total energy
-44.7782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
4.2559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Zr2In3 ZrInPd

Computed at

2023-10-09 08:52:16.187951

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: agm005999225).

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 agm005999225
data_agm005999225
_cell_length_a     3.19854
_cell_length_b     3.19854
_cell_length_c     16.50670
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.87426
_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
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.23465 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  Zr3 Zr 0.50000 0.50000 0.76535 1.00000
  In1 In 0.00000 0.00000 0.89560 1.00000
  In2 In 0.00000 0.00000 0.10440 1.00000
  In3 In 0.00000 0.00000 0.36752 1.00000
  In4 In 0.00000 0.00000 0.63248 1.00000
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