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U2InPd2

Alexandria ALEX

Alex-ID: agm005290738 · Space group: P4/mbm (#127)

Basic Information

Formula
U2InPd2
Alex-ID
agm005290738
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
222.18
ų
Cell a
7.6673
Å
Cell b
7.6673
Å
Cell c
3.7793
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2InPd2
U
4.00 · 40.0%
In
2.00 · 20.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2138
eV/atom
Formation energy
-0.1785
eV/atom
Corrected total energy
-73.2485
eV
Raw total energy
-73.2485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.6862
Total magnetisation
9.5186
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

In3Pd2 U UPd

Computed at

2023-04-21 09:52:06.993336

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: agm005290738).

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 agm005290738
data_agm005290738
_cell_length_a     7.66731
_cell_length_b     7.66731
_cell_length_c     3.77932
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.17711
_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
  U1 U 0.83282 0.33282 0.50000 1.00000
  U2 U 0.16718 0.66718 0.50000 1.00000
  U3 U 0.66718 0.83282 0.50000 1.00000
  U4 U 0.33282 0.16718 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.13419 0.36581 0.00000 1.00000
  Pd2 Pd 0.63419 0.13419 0.00000 1.00000
  Pd3 Pd 0.36581 0.86581 0.00000 1.00000
  Pd4 Pd 0.86581 0.63419 0.00000 1.00000
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