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ScCu5H12

Alexandria ALEX

Alex-ID: agm006556972 · Space group: P-1 (#2)

Basic Information

Formula
ScCu5H12
Alex-ID
agm006556972
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
137.82
ų
Cell a
4.8690
Å
Cell b
5.6399
Å
Cell c
5.8899
Å
α angle
67.89
°
β angle
69.23
°
γ angle
73.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCu5H12
Sc
1.00 · 5.6%
Cu
5.00 · 27.8%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2517
eV/atom
Formation energy
0.0981
eV/atom
Corrected total energy
-64.2420
eV
Raw total energy
-64.2420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
1.6706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_153_spg2

Decomposition

CuH4 ScH3 Cu

Computed at

2024-08-07 18:41:55.005819

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: agm006556972).

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 agm006556972
data_agm006556972
_cell_length_a     4.86901
_cell_length_b     5.63991
_cell_length_c     5.88988
_cell_angle_alpha  67.88510
_cell_angle_beta   69.22615
_cell_angle_gamma  73.18823
_cell_volume       137.81797
_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 0.50000 0.50000 1.00000
  Cu1 Cu 0.41485 0.77245 0.62505 1.00000
  Cu2 Cu 0.58515 0.22755 0.37495 1.00000
  Cu3 Cu 0.51739 0.25652 0.88896 1.00000
  Cu4 Cu 0.48261 0.74348 0.11104 1.00000
  Cu5 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.65683 0.67112 0.79217 1.00000
  H2 H 0.34317 0.32888 0.20783 1.00000
  H3 H 0.27171 0.06580 0.06371 1.00000
  H4 H 0.72829 0.93420 0.93629 1.00000
  H5 H 0.26302 0.77306 0.41760 1.00000
  H6 H 0.73698 0.22694 0.58240 1.00000
  H7 H 0.74055 0.49906 0.22789 1.00000
  H8 H 0.25945 0.50094 0.77211 1.00000
  H9 H 0.14272 0.69645 0.10580 1.00000
  H10 H 0.85728 0.30355 0.89420 1.00000
  H11 H 0.74070 0.90118 0.38310 1.00000
  H12 H 0.25930 0.09882 0.61690 1.00000
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