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ScH7Rh4

Alexandria ALEX

Alex-ID: agm007335732 · Space group: C2/m (#12)

Basic Information

Formula
ScH7Rh4
Alex-ID
agm007335732
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.60
ų
Cell a
4.8230
Å
Cell b
4.8230
Å
Cell c
5.3038
Å
α angle
81.59
°
β angle
81.59
°
γ angle
119.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScH7Rh4
Sc
1.00 · 8.3%
H
7.00 · 58.3%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1330
eV/atom
Formation energy
-0.1957
eV/atom
Corrected total energy
-60.7636
eV
Raw total energy
-60.7636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0389
eV
DOS at Fermi level
9.2920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_111_spg12

Decomposition

ScH11Rh5 ScH4Rh3 Rh

Computed at

2024-03-05 20:19:58.512114

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: agm007335732).

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 agm007335732
data_agm007335732
_cell_length_a     4.82298
_cell_length_b     4.82298
_cell_length_c     5.30383
_cell_angle_alpha  81.58869
_cell_angle_beta   81.58869
_cell_angle_gamma  119.62897
_cell_volume       102.60295
_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 0.82194 0.82194 0.65918 1.00000
  H2 H 0.17806 0.17806 0.34082 1.00000
  H3 H 0.59821 0.88713 0.36003 1.00000
  H4 H 0.40179 0.11287 0.63997 1.00000
  H5 H 0.11287 0.40179 0.63997 1.00000
  H6 H 0.50000 0.50000 0.00000 1.00000
  H7 H 0.88713 0.59821 0.36003 1.00000
  Rh1 Rh 0.75591 0.42509 0.73191 1.00000
  Rh2 Rh 0.24409 0.57491 0.26809 1.00000
  Rh3 Rh 0.42509 0.75591 0.73191 1.00000
  Rh4 Rh 0.57491 0.24409 0.26809 1.00000
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