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UBi(H3Pd)2

Alexandria ALEX

Alex-ID: agm007807729 · Space group: P-1 (#2)

Basic Information

Formula
UBi(H3Pd)2
Alex-ID
agm007807729
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
216.95
ų
Cell a
5.5971
Å
Cell b
6.3607
Å
Cell c
6.7523
Å
α angle
66.06
°
β angle
87.43
°
γ angle
80.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UBi(H3Pd)2
U
2.00 · 10.0%
Bi
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1578
eV/atom
Formation energy
-0.1045
eV/atom
Corrected total energy
-92.0756
eV
Raw total energy
-92.0756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
9.5782
Total magnetisation
2.5422
μB

Additional Information

Prototype ID

ABC2D6_1030_spg15

Decomposition

U4H15 BiPd H4Pd HPd

Computed at

2025-05-27 04:45:49

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: agm007807729).

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 agm007807729
data_agm007807729
_cell_length_a     5.59712
_cell_length_b     6.36070
_cell_length_c     6.75227
_cell_angle_alpha  66.06335
_cell_angle_beta   87.42636
_cell_angle_gamma  80.97091
_cell_volume       216.94693
_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 0.28249 0.55947 0.54896 1.00000
  U2 U 0.71748 0.44056 0.45104 1.00000
  Bi1 Bi 0.21115 0.10764 0.09561 1.00000
  Bi2 Bi 0.78884 0.89235 0.90440 1.00000
  H1 H 0.07411 0.28030 0.60417 1.00000
  H2 H 0.39445 0.70055 0.82163 1.00000
  H3 H 0.92592 0.71971 0.39583 1.00000
  H4 H 0.60551 0.29945 0.17837 1.00000
  H5 H 0.22104 0.93709 0.49697 1.00000
  H6 H 0.41739 0.65094 0.22738 1.00000
  H7 H 0.77896 0.06290 0.50303 1.00000
  H8 H 0.58265 0.34907 0.77260 1.00000
  H9 H 0.56382 0.77769 0.44332 1.00000
  H10 H 0.08952 0.47366 0.30893 1.00000
  H11 H 0.43623 0.22229 0.55668 1.00000
  H12 H 0.91049 0.52633 0.69108 1.00000
  Pd1 Pd 0.75918 0.44263 0.93746 1.00000
  Pd2 Pd 0.74822 0.99768 0.28381 1.00000
  Pd3 Pd 0.24082 0.55736 0.06253 1.00000
  Pd4 Pd 0.25175 0.00231 0.71619 1.00000
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