Navigation

HEAS Data Platform · Materials Science Database

ScU(H3Pd)2

Alexandria ALEX

Alex-ID: agm007809541 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
ScU(H3Pd)2
Alex-ID
agm007809541
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
202.38
ų
Cell a
5.9805
Å
Cell b
6.3235
Å
Cell c
6.4131
Å
α angle
70.52
°
β angle
71.00
°
γ angle
65.04
°

Composition

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

Energy & Stability

Energy above hull
0.1356
eV/atom
Formation energy
-0.3528
eV/atom
Corrected total energy
-101.9442
eV
Raw total energy
-101.9442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
13.6053
Total magnetisation
4.5237
μB

Additional Information

Prototype ID

ABC2D6_646_spg15

Decomposition

Sc(HPd)4 U4H15 Sc2HPd6 ScH3

Computed at

2025-05-27 05:12:20

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: agm007809541).

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 agm007809541
data_agm007809541
_cell_length_a     5.98046
_cell_length_b     6.32354
_cell_length_c     6.41305
_cell_angle_alpha  70.52464
_cell_angle_beta   70.99666
_cell_angle_gamma  65.03684
_cell_volume       202.38043
_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
  Sc1 Sc 0.66507 0.22942 0.41773 1.00000
  Sc2 Sc 0.33493 0.77058 0.58227 1.00000
  U1 U 0.15050 0.22097 0.88883 1.00000
  U2 U 0.84950 0.77903 0.11117 1.00000
  H1 H 0.90018 0.06804 0.16655 1.00000
  H2 H 0.94362 0.37172 0.20472 1.00000
  H3 H 0.09982 0.93196 0.83345 1.00000
  H4 H 0.05638 0.62828 0.79528 1.00000
  H5 H 0.65090 0.03666 0.78820 1.00000
  H6 H 0.18143 0.54763 0.34138 1.00000
  H7 H 0.34910 0.96334 0.21180 1.00000
  H8 H 0.81857 0.45237 0.65862 1.00000
  H9 H 0.39677 0.41229 0.64726 1.00000
  H10 H 0.32408 0.11948 0.56306 1.00000
  H11 H 0.60323 0.58771 0.35274 1.00000
  H12 H 0.67592 0.88052 0.43694 1.00000
  Pd1 Pd 0.75355 0.73915 0.70992 1.00000
  Pd2 Pd 0.38563 0.67844 0.12318 1.00000
  Pd3 Pd 0.24645 0.26085 0.29008 1.00000
  Pd4 Pd 0.61437 0.32156 0.87682 1.00000
Get direct link