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Sc6H7C

Alexandria ALEX

Alex-ID: agm006554656 · Space group: R3 (#146)

Basic Information

Formula
Sc6H7C
Alex-ID
agm006554656
Elements
3
Sites
14
Space group
R3 (#146)
Crystal system
trigonal
Volume
158.84
ų
Cell a
6.3753
Å
Cell b
6.3753
Å
Cell c
6.3753
Å
α angle
54.29
°
β angle
54.29
°
γ angle
54.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6H7C
Sc
6.00 · 42.9%
H
7.00 · 50.0%
C
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-0.6545
eV/atom
Corrected total energy
-79.0545
eV
Raw total energy
-79.0545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C7_65_spg146

Decomposition

Sc2C ScH2 Sc

Computed at

2024-02-28 23:57:48.017601

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: agm006554656).

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 agm006554656
data_agm006554656
_cell_length_a     6.37532
_cell_length_b     6.37532
_cell_length_c     6.37532
_cell_angle_alpha  54.29467
_cell_angle_beta   54.29467
_cell_angle_gamma  54.29467
_cell_volume       158.83698
_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 0.91345 0.60508 0.23390 1.00000
  Sc2 Sc 0.77315 0.08480 0.40240 1.00000
  Sc3 Sc 0.40240 0.77315 0.08480 1.00000
  Sc4 Sc 0.60508 0.23390 0.91345 1.00000
  Sc5 Sc 0.23390 0.91345 0.60508 1.00000
  Sc6 Sc 0.08480 0.40240 0.77315 1.00000
  H1 H 0.77696 0.47000 0.12559 1.00000
  H2 H 0.88290 0.22508 0.53235 1.00000
  H3 H 0.53235 0.88290 0.22508 1.00000
  H4 H 0.33686 0.33686 0.33686 1.00000
  H5 H 0.47000 0.12559 0.77696 1.00000
  H6 H 0.12559 0.77696 0.47000 1.00000
  H7 H 0.22508 0.53235 0.88290 1.00000
  C1 C 0.00197 0.00197 0.00197 1.00000
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