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ScCo(CuH4)2

Alexandria ALEX

Alex-ID: agm007149985 · Space group: R-3 (#148)

Basic Information

Formula
ScCo(CuH4)2
Alex-ID
agm007149985
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
84.08
ų
Cell a
6.1099
Å
Cell b
6.1099
Å
Cell c
6.1099
Å
α angle
39.78
°
β angle
39.78
°
γ angle
39.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCo(CuH4)2
Sc
1.00 · 8.3%
Co
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1734
eV/atom
Formation energy
-0.0870
eV/atom
Corrected total energy
-48.7375
eV
Raw total energy
-48.7375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2806
eV
DOS at Fermi level
0.6457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_35_spg2

Decomposition

ScCoH6 Cu CuH4

Computed at

2024-08-08 00:35:17.861010

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: agm007149985).

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 agm007149985
data_agm007149985
_cell_length_a     6.10989
_cell_length_b     6.10989
_cell_length_c     6.10989
_cell_angle_alpha  39.77518
_cell_angle_beta   39.77518
_cell_angle_gamma  39.77518
_cell_volume       84.08291
_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 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.27077 0.27077 0.27077 1.00000
  Cu2 Cu 0.72923 0.72923 0.72923 1.00000
  H1 H 0.17595 0.17595 0.17595 1.00000
  H2 H 0.86431 0.27536 0.69092 1.00000
  H3 H 0.82405 0.82405 0.82405 1.00000
  H4 H 0.27536 0.69092 0.86431 1.00000
  H5 H 0.72464 0.30908 0.13569 1.00000
  H6 H 0.69092 0.86431 0.27536 1.00000
  H7 H 0.30908 0.13569 0.72464 1.00000
  H8 H 0.13569 0.72464 0.30908 1.00000
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