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LiScCoH6

Alexandria ALEX

Alex-ID: agm006935565 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
LiScCoH6
Alex-ID
agm006935565
Elements
4
Sites
9
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
62.31
ų
Cell a
4.3339
Å
Cell b
4.3339
Å
Cell c
3.8303
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiScCoH6
Li
1.00 · 11.1%
Sc
1.00 · 11.1%
Co
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-0.4151
eV/atom
Corrected total energy
-38.5437
eV
Raw total energy
-38.5437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6609
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

LiScCoH6

Computed at

2025-02-02 04:28:15

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: agm006935565).

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 agm006935565
data_agm006935565
_cell_length_a     4.33391
_cell_length_b     4.33391
_cell_length_c     3.83035
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       62.30594
_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
  Li1 Li 0.00000 0.00000 0.64146 1.00000
  Sc1 Sc 0.66667 0.33333 0.17577 1.00000
  Co1 Co 0.33333 0.66667 0.46383 1.00000
  H1 H 0.16495 0.83505 0.22004 1.00000
  H2 H 0.98141 0.49070 0.68642 1.00000
  H3 H 0.50930 0.49070 0.68642 1.00000
  H4 H 0.50930 0.01859 0.68642 1.00000
  H5 H 0.67009 0.83505 0.22004 1.00000
  H6 H 0.16495 0.32991 0.22004 1.00000
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