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Sc(HRh)4

Alexandria ALEX

Alex-ID: agm006033751 · Space group: I4/m (#87)

Basic Information

Formula
Sc(HRh)4
Alex-ID
agm006033751
Elements
3
Sites
9
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
85.23
ų
Cell a
3.9469
Å
Cell b
5.0533
Å
Cell c
5.0441
Å
α angle
81.20
°
β angle
66.97
°
γ angle
67.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(HRh)4
Sc
1.00 · 11.1%
H
4.00 · 44.4%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-0.3536
eV/atom
Corrected total energy
-51.8789
eV
Raw total energy
-51.8788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
9.3232
Total magnetisation
0.0037
μB

Additional Information

Prototype ID

AB4C4_10_spg87

Decomposition

ScH4Rh3 Rh

Computed at

2023-07-10 10:52:59.805046

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: agm006033751).

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 agm006033751
data_agm006033751
_cell_length_a     3.94693
_cell_length_b     5.05329
_cell_length_c     5.04414
_cell_angle_alpha  81.19763
_cell_angle_beta   66.96843
_cell_angle_gamma  67.01250
_cell_volume       85.23367
_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 0.00000 0.00000 1.00000
  H1 H 0.86353 0.45694 0.81599 1.00000
  H2 H 0.13647 0.54306 0.18401 1.00000
  H3 H 0.32084 0.81791 0.54041 1.00000
  H4 H 0.67916 0.18209 0.45959 1.00000
  Rh1 Rh 0.60497 0.59232 0.19775 1.00000
  Rh2 Rh 0.39503 0.40768 0.80225 1.00000
  Rh3 Rh 0.19706 0.19835 0.40752 1.00000
  Rh4 Rh 0.80294 0.80165 0.59248 1.00000
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