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ScCo2H8Rh

Alexandria ALEX

Alex-ID: agm007713751 · Space group: P-1 (#2)

Basic Information

Formula
ScCo2H8Rh
Alex-ID
agm007713751
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
85.09
ų
Cell a
4.0862
Å
Cell b
4.6337
Å
Cell c
5.0647
Å
α angle
83.58
°
β angle
112.96
°
γ angle
105.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCo2H8Rh
Sc
1.00 · 8.3%
Co
2.00 · 16.7%
H
8.00 · 66.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1112
eV/atom
Formation energy
-0.1873
eV/atom
Corrected total energy
-56.0955
eV
Raw total energy
-56.0955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0830
eV
DOS at Fermi level
2.7545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_196_spg2

Decomposition

CoH ScH6Rh

Computed at

2024-03-05 23:57:43.625010

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: agm007713751).

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 agm007713751
data_agm007713751
_cell_length_a     4.08621
_cell_length_b     4.63368
_cell_length_c     5.06471
_cell_angle_alpha  83.57914
_cell_angle_beta   112.96347
_cell_angle_gamma  105.47111
_cell_volume       85.09386
_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 0.00000 0.50000 1.00000
  Co1 Co 0.85670 0.44310 0.21459 1.00000
  Co2 Co 0.14330 0.55690 0.78541 1.00000
  H1 H 0.10072 0.89708 0.71423 1.00000
  H2 H 0.39418 0.30203 0.03073 1.00000
  H3 H 0.80850 0.32481 0.88558 1.00000
  H4 H 0.89928 0.10292 0.28577 1.00000
  H5 H 0.60582 0.69797 0.96927 1.00000
  H6 H 0.19150 0.67519 0.11442 1.00000
  H7 H 0.75398 0.49405 0.48305 1.00000
  H8 H 0.24602 0.50595 0.51695 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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