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UZn2Pd3

Alexandria ALEX

Alex-ID: agm034146845 · Space group: Cmmm (#65)

Basic Information

Formula
UZn2Pd3
Alex-ID
agm034146845
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
105.70
ų
Cell a
5.2385
Å
Cell b
5.2385
Å
Cell c
4.4691
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UZn2Pd3
U
1.00 · 16.7%
Zn
2.00 · 33.3%
Pd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1627
eV/atom
Formation energy
-0.3608
eV/atom
Corrected total energy
-31.5876
eV
Raw total energy
-31.5876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
9.6931
Total magnetisation
2.9399
μB

Additional Information

Prototype ID

AB2C3_495_spg1

Decomposition

ZnPd UPd

Computed at

2024-09-13 13:25:24.166517

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: agm034146845).

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 agm034146845
data_agm034146845
_cell_length_a     5.23854
_cell_length_b     5.23854
_cell_length_c     4.46915
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.47159
_cell_volume       105.70411
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.32011 0.67989 0.00000 1.00000
  Pd3 Pd 0.67989 0.32011 0.00000 1.00000
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