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Sc3(H4Rh)2

Alexandria ALEX

Alex-ID: agm006374258 · Space group: Immm (#71)

Basic Information

Formula
Sc3(H4Rh)2
Alex-ID
agm006374258
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
120.43
ų
Cell a
5.8677
Å
Cell b
5.8677
Å
Cell c
5.8677
Å
α angle
133.61
°
β angle
122.07
°
γ angle
77.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3(H4Rh)2
Sc
3.00 · 23.1%
H
8.00 · 61.5%
Rh
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1061
eV/atom
Formation energy
-0.5694
eV/atom
Corrected total energy
-67.0175
eV
Raw total energy
-67.0174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_280_spg12

Decomposition

ScH2 ScH3Rh

Computed at

2024-02-25 04:27:40

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: agm006374258).

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 agm006374258
data_agm006374258
_cell_length_a     5.86765
_cell_length_b     5.86765
_cell_length_c     5.86765
_cell_angle_alpha  133.60545
_cell_angle_beta   122.06521
_cell_angle_gamma  77.25733
_cell_volume       120.42847
_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
  Sc2 Sc 0.28031 0.78031 0.50000 1.00000
  Sc3 Sc 0.71969 0.21969 0.50000 1.00000
  H1 H 0.91142 0.89441 0.53403 1.00000
  H2 H 0.08858 0.10559 0.46597 1.00000
  H3 H 0.63962 0.62260 0.53403 1.00000
  H4 H 0.91142 0.37740 0.01701 1.00000
  H5 H 0.63962 0.10559 0.01701 1.00000
  H6 H 0.08858 0.62260 0.98299 1.00000
  H7 H 0.36038 0.37740 0.46597 1.00000
  H8 H 0.36038 0.89441 0.98299 1.00000
  Rh1 Rh 0.74142 0.50000 0.24142 1.00000
  Rh2 Rh 0.25858 0.50000 0.75858 1.00000
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