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ScH6Rh2Se

Alexandria ALEX

Alex-ID: agm007473233 · Space group: C2/c (#15)

Basic Information

Formula
ScH6Rh2Se
Alex-ID
agm007473233
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
192.01
ų
Cell a
6.0747
Å
Cell b
6.0747
Å
Cell c
5.5026
Å
α angle
81.36
°
β angle
81.36
°
γ angle
74.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScH6Rh2Se
Sc
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%
Se
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1094
eV/atom
Formation energy
-0.3481
eV/atom
Corrected total energy
-94.8881
eV
Raw total energy
-94.8881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1216_spg15

Decomposition

ScH11Rh5 ScHSe H8Rh3 Sc2Se3

Computed at

2024-03-26 06:41:34.438572

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: agm007473233).

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 agm007473233
data_agm007473233
_cell_length_a     6.07471
_cell_length_b     6.07471
_cell_length_c     5.50262
_cell_angle_alpha  81.35872
_cell_angle_beta   81.35872
_cell_angle_gamma  74.33968
_cell_volume       192.01394
_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 0.35412 0.64588 0.75000 1.00000
  Sc2 Sc 0.64588 0.35412 0.25000 1.00000
  H1 H 0.58190 0.89267 0.67658 1.00000
  H2 H 0.10733 0.41810 0.82342 1.00000
  H3 H 0.41810 0.10733 0.32342 1.00000
  H4 H 0.89267 0.58190 0.17658 1.00000
  H5 H 0.39574 0.14673 0.93692 1.00000
  H6 H 0.85327 0.60426 0.56308 1.00000
  H7 H 0.60426 0.85327 0.06308 1.00000
  H8 H 0.14673 0.39574 0.43692 1.00000
  H9 H 0.54651 0.31984 0.62888 1.00000
  H10 H 0.68016 0.45349 0.87112 1.00000
  H11 H 0.45349 0.68016 0.37112 1.00000
  H12 H 0.31984 0.54651 0.12888 1.00000
  Rh1 Rh 0.19531 0.33544 0.13756 1.00000
  Rh2 Rh 0.66456 0.80469 0.36244 1.00000
  Rh3 Rh 0.80469 0.66456 0.86244 1.00000
  Rh4 Rh 0.33544 0.19531 0.63756 1.00000
  Se1 Se 0.99403 0.00597 0.75000 1.00000
  Se2 Se 0.00597 0.99403 0.25000 1.00000
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