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ScH8Pd2Rh

Alexandria ALEX

Alex-ID: agm007405941 · Space group: P-1 (#2)

Basic Information

Formula
ScH8Pd2Rh
Alex-ID
agm007405941
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
103.08
ų
Cell a
4.9851
Å
Cell b
5.7424
Å
Cell c
5.7184
Å
α angle
61.66
°
β angle
51.49
°
γ angle
54.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScH8Pd2Rh
Sc
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1058
eV/atom
Formation energy
-0.2352
eV/atom
Corrected total energy
-52.8091
eV
Raw total energy
-52.8091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1064
eV
DOS at Fermi level
1.4223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_394_spg2

Decomposition

ScH4Pd2Rh ScH6Rh H4Pd

Computed at

2024-03-26 10:58:54.631014

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: agm007405941).

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 agm007405941
data_agm007405941
_cell_length_a     4.98508
_cell_length_b     5.74244
_cell_length_c     5.71842
_cell_angle_alpha  61.66356
_cell_angle_beta   51.49047
_cell_angle_gamma  54.93113
_cell_volume       103.07926
_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 0.00000 0.50000 0.50000 1.00000
  H1 H 0.07768 0.18438 0.34289 1.00000
  H2 H 0.14055 0.27717 0.85275 1.00000
  H3 H 0.92232 0.81562 0.65711 1.00000
  H4 H 0.65667 0.23735 0.88663 1.00000
  H5 H 0.34333 0.76265 0.11337 1.00000
  H6 H 0.35889 0.77108 0.73391 1.00000
  H7 H 0.64111 0.22892 0.26609 1.00000
  H8 H 0.85945 0.72283 0.14725 1.00000
  Pd1 Pd 0.62870 0.19832 0.59761 1.00000
  Pd2 Pd 0.37130 0.80168 0.40239 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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