Navigation

HEAS Data Platform · Materials Science Database

ScCu3(H4Rh)2

Alexandria ALEX

Alex-ID: agm006629331 · Space group: P1 (#1)

Basic Information

Formula
ScCu3(H4Rh)2
Alex-ID
agm006629331
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
116.63
ų
Cell a
5.3141
Å
Cell b
4.9899
Å
Cell c
6.7313
Å
α angle
110.29
°
β angle
109.45
°
γ angle
118.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCu3(H4Rh)2
Sc
1.00 · 7.1%
Cu
3.00 · 21.4%
H
8.00 · 57.1%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0931
eV/atom
Formation energy
-0.1740
eV/atom
Corrected total energy
-61.8685
eV
Raw total energy
-61.8685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2849
eV
DOS at Fermi level
1.8918
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_571_spg1

Decomposition

ScH6Rh ScH3Rh Cu H8Rh3

Computed at

2024-02-29 23:32:40.589663

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: agm006629331).

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 agm006629331
data_agm006629331
_cell_length_a     5.31407
_cell_length_b     4.98994
_cell_length_c     6.73131
_cell_angle_alpha  110.28568
_cell_angle_beta   109.45245
_cell_angle_gamma  118.72305
_cell_volume       116.63207
_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 0.79811 0.67985 0.47963 1.00000
  Cu1 Cu 0.56763 0.03188 0.98021 1.00000
  Cu2 Cu 0.18160 0.50099 0.03666 1.00000
  Cu3 Cu 0.67474 0.58904 0.98935 1.00000
  H1 H 0.30419 0.52317 0.80087 1.00000
  H2 H 0.43185 0.28983 0.05284 1.00000
  H3 H 0.12004 0.95396 0.31324 1.00000
  H4 H 0.64366 0.10519 0.32154 1.00000
  H5 H 0.27639 0.52965 0.32158 1.00000
  H6 H 0.79552 0.54955 0.77914 1.00000
  H7 H 0.27351 0.79753 0.63196 1.00000
  H8 H 0.80380 0.05920 0.76656 1.00000
  Rh1 Rh 0.09297 0.30952 0.45803 1.00000
  Rh2 Rh 0.52865 0.06598 0.54642 1.00000
Get direct link