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U3(GePd)4

Alexandria ALEX

Alex-ID: agm008908696 · Space group: Immm (#71)

Basic Information

Formula
U3(GePd)4
Alex-ID
agm008908696
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
207.83
ų
Cell a
8.0630
Å
Cell b
8.0630
Å
Cell c
8.0630
Å
α angle
149.07
°
β angle
128.91
°
γ angle
60.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3(GePd)4
U
3.00 · 27.3%
Ge
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-0.4705
eV/atom
Corrected total energy
-78.2809
eV
Raw total energy
-78.2809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
19.4301
Total magnetisation
6.7811
μB

Additional Information

Prototype ID

A3B4C4_53_spg71

Decomposition

UGePd UGe3 GePd2

Computed at

2024-05-11 08:50:12.383715

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: agm008908696).

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 agm008908696
data_agm008908696
_cell_length_a     8.06303
_cell_length_b     8.06303
_cell_length_c     8.06303
_cell_angle_alpha  149.06707
_cell_angle_beta   128.91157
_cell_angle_gamma  60.92921
_cell_volume       207.82618
_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 0.87997 0.87997 0.00000 1.00000
  U2 U 0.12003 0.12003 0.00000 1.00000
  U3 U 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.28703 0.78703 0.50000 1.00000
  Ge2 Ge 0.71297 0.21297 0.50000 1.00000
  Ge3 Ge 0.19703 0.50000 0.69703 1.00000
  Ge4 Ge 0.80297 0.50000 0.30297 1.00000
  Pd1 Pd 0.87937 0.67685 0.20252 1.00000
  Pd2 Pd 0.52567 0.32315 0.20252 1.00000
  Pd3 Pd 0.12063 0.32315 0.79748 1.00000
  Pd4 Pd 0.47433 0.67685 0.79748 1.00000
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