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UBe3Pd2

Alexandria ALEX

Alex-ID: agm071869977 · Space group: P6/mmm (#191)

Basic Information

Formula
UBe3Pd2
Alex-ID
agm071869977
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
86.26
ų
Cell a
5.1235
Å
Cell b
5.1235
Å
Cell c
3.7944
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UBe3Pd2
U
1.00 · 16.7%
Be
3.00 · 50.0%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2293
eV/atom
Formation energy
-0.1972
eV/atom
Corrected total energy
-34.0357
eV
Raw total energy
-34.0357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
8.5176
Total magnetisation
2.9729
μB

Additional Information

Prototype ID

AB2C3_4895_spg12

Decomposition

Be5Pd BePd U

Computed at

2025-04-13 18:39:12

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: agm071869977).

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 agm071869977
data_agm071869977
_cell_length_a     5.12351
_cell_length_b     5.12351
_cell_length_c     3.79445
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       86.26101
_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
  Be1 Be 0.50000 0.00000 0.50000 1.00000
  Be2 Be 0.00000 0.50000 0.50000 1.00000
  Be3 Be 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.66667 0.33333 0.00000 1.00000
  Pd2 Pd 0.33333 0.66667 0.00000 1.00000
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