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ScH4Pd2Rh

Alexandria ALEX

Alex-ID: agm004851998 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
ScH4Pd2Rh
Alex-ID
agm004851998
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
75.74
ų
Cell a
4.6315
Å
Cell b
4.6315
Å
Cell c
4.6315
Å
α angle
112.84
°
β angle
112.84
°
γ angle
102.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScH4Pd2Rh
Sc
1.00 · 12.5%
H
4.00 · 50.0%
Pd
2.00 · 25.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-0.4406
eV/atom
Corrected total energy
-40.5521
eV
Raw total energy
-40.5521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2337
eV
DOS at Fermi level
1.8343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

ScH4Pd2Rh

Computed at

2022-07-14 08:53:30.869174

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: agm004851998).

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 agm004851998
data_agm004851998
_cell_length_a     4.63145
_cell_length_b     4.63145
_cell_length_c     4.63145
_cell_angle_alpha  112.84461
_cell_angle_beta   112.84461
_cell_angle_gamma  102.91666
_cell_volume       75.73803
_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 0.50000 0.50000 0.00000 1.00000
  H1 H 0.62219 0.62219 0.59832 1.00000
  H2 H 0.97614 0.37781 0.00000 1.00000
  H3 H 0.37781 0.97614 0.00000 1.00000
  H4 H 0.02386 0.02386 0.40168 1.00000
  Pd1 Pd 0.75000 0.25000 0.50000 1.00000
  Pd2 Pd 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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