Navigation

HEAS Data Platform · Materials Science Database

In2Fe2Pd

Alexandria ALEX

Alex-ID: agm002976554 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
In2Fe2Pd
Alex-ID
agm002976554
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
169.11
ų
Cell a
6.8270
Å
Cell b
6.8270
Å
Cell c
3.6283
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Fe2Pd
Fe
4.00 · 40.0%
Pd
2.00 · 20.0%
In
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4048
eV/atom
Formation energy
0.1748
eV/atom
Corrected total energy
-53.5666
eV
Raw total energy
-53.5666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7300
Total magnetisation
8.9985
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

In3Pd2 In7Pd3 Fe

Computed at

2023-03-25 10:50:05.092823

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: agm002976554).

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 agm002976554
data_agm002976554
_cell_length_a     6.82703
_cell_length_b     6.82703
_cell_length_c     3.62830
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.10885
_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
  Fe1 Fe 0.38483 0.88483 0.00000 1.00000
  Fe2 Fe 0.88483 0.61517 0.00000 1.00000
  Fe3 Fe 0.61517 0.11517 0.00000 1.00000
  Fe4 Fe 0.11517 0.38483 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  In1 In 0.18226 0.68226 0.50000 1.00000
  In2 In 0.68226 0.81774 0.50000 1.00000
  In3 In 0.81774 0.31774 0.50000 1.00000
  In4 In 0.31774 0.18226 0.50000 1.00000
Get direct link