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U2AsHPd6

Alexandria ALEX

Alex-ID: agm007986352 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
U2AsHPd6
Alex-ID
agm007986352
Elements
4
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
181.02
ų
Cell a
4.6676
Å
Cell b
4.6676
Å
Cell c
8.3090
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2AsHPd6
U
2.00 · 20.0%
As
1.00 · 10.0%
H
1.00 · 10.0%
Pd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4012
eV/atom
Formation energy
-0.1194
eV/atom
Corrected total energy
-62.8167
eV
Raw total energy
-62.8167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4573
Total magnetisation
6.0173
μB

Additional Information

Prototype ID

ABC2D6_10_spg123

Decomposition

UAsHPd UPd5

Computed at

2024-05-29 08:30:47.684194

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: agm007986352).

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 agm007986352
data_agm007986352
_cell_length_a     4.66759
_cell_length_b     4.66759
_cell_length_c     8.30903
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.02373
_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 0.74349 1.00000
  U2 U 0.00000 0.00000 0.25651 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.50000 0.50000 1.00000
  Pd5 Pd 0.50000 0.50000 0.70370 1.00000
  Pd6 Pd 0.50000 0.50000 0.29630 1.00000
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