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U4IrPd

Alexandria ALEX

Alex-ID: agm014104609 · Space group: Cmcm (#63)

Basic Information

Formula
U4IrPd
Alex-ID
agm014104609
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
228.25
ų
Cell a
4.9983
Å
Cell b
6.9243
Å
Cell c
6.9303
Å
α angle
72.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U4IrPd
U
8.00 · 66.7%
Ir
2.00 · 16.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1225
eV/atom
Formation energy
-0.2432
eV/atom
Corrected total energy
-121.3312
eV
Raw total energy
-121.3311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
24.6557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3075_spg2

Decomposition

U2IrPd U

Computed at

2024-11-02 20:59:39.466549

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: agm014104609).

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 agm014104609
data_agm014104609
_cell_length_a     4.99834
_cell_length_b     6.92425
_cell_length_c     6.93030
_cell_angle_alpha  72.10135
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.24722
_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 0.25000 0.53558 0.85617 1.00000
  U2 U 0.75000 0.90343 0.22212 1.00000
  U3 U 0.25000 0.77755 0.09672 1.00000
  U4 U 0.25000 0.85660 0.53523 1.00000
  U5 U 0.75000 0.14340 0.46477 1.00000
  U6 U 0.75000 0.22245 0.90328 1.00000
  U7 U 0.25000 0.09657 0.77788 1.00000
  U8 U 0.75000 0.46442 0.14383 1.00000
  Ir1 Ir 0.25000 0.19186 0.19153 1.00000
  Ir2 Ir 0.75000 0.80814 0.80847 1.00000
  Pd1 Pd 0.25000 0.44292 0.44333 1.00000
  Pd2 Pd 0.75000 0.55708 0.55667 1.00000
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