Navigation

HEAS Data Platform · Materials Science Database

ScH7C2

Alexandria ALEX

Alex-ID: agm006201291 · Space group: P1 (#1)

Basic Information

Formula
ScH7C2
Alex-ID
agm006201291
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
106.29
ų
Cell a
9.8135
Å
Cell b
12.1819
Å
Cell c
3.7985
Å
α angle
113.30
°
β angle
70.05
°
γ angle
165.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScH7C2
Sc
1.00 · 10.0%
H
7.00 · 70.0%
C
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3562
eV/atom
Formation energy
-0.1084
eV/atom
Corrected total energy
-48.5412
eV
Raw total energy
-48.5412
eV

Electronic Structure

Indirect band gap
1.5451
eV
Direct band gap
1.7301
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_762_spg2

Decomposition

H4C ScH2 C

Computed at

2023-10-27 17:07:02

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: agm006201291).

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 agm006201291
data_agm006201291
_cell_length_a     9.81351
_cell_length_b     12.18189
_cell_length_c     3.79853
_cell_angle_alpha  113.29992
_cell_angle_beta   70.05156
_cell_angle_gamma  165.00672
_cell_volume       106.28748
_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 0.14595 0.45299 0.99876 1.00000
  H1 H 0.04358 0.78374 0.10346 1.00000
  H2 H 0.67076 0.70580 0.95922 1.00000
  H3 H 0.83541 0.85990 0.85453 1.00000
  H4 H 0.99150 0.16289 0.42510 1.00000
  H5 H 0.09891 0.56776 0.60149 1.00000
  H6 H 0.86923 0.69199 0.22597 1.00000
  H7 H 0.27136 0.81611 0.43729 1.00000
  C1 C 0.42503 0.86460 0.52623 1.00000
  C2 C 0.88066 0.15162 0.33612 1.00000
Get direct link