Navigation

HEAS Data Platform · Materials Science Database

Sc2H7C

Alexandria ALEX

Alex-ID: agm006201289 · Space group: P1 (#1)

Basic Information

Formula
Sc2H7C
Alex-ID
agm006201289
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
91.03
ų
Cell a
5.2375
Å
Cell b
6.2602
Å
Cell c
6.3236
Å
α angle
126.61
°
β angle
56.87
°
γ angle
146.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2H7C
Sc
2.00 · 20.0%
H
7.00 · 70.0%
C
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2459
eV/atom
Formation energy
-0.3545
eV/atom
Corrected total energy
-48.1102
eV
Raw total energy
-48.1102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1478
eV
DOS at Fermi level
3.2626
Total magnetisation
-0.4094
μB

Additional Information

Prototype ID

AB2C7_892_spg1

Decomposition

H4C ScH2 C

Computed at

2023-11-04 16:20:59

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: agm006201289).

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 agm006201289
data_agm006201289
_cell_length_a     5.23753
_cell_length_b     6.26019
_cell_length_c     6.32356
_cell_angle_alpha  126.61393
_cell_angle_beta   56.86880
_cell_angle_gamma  146.61323
_cell_volume       91.02544
_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 0.62500 0.16123 0.74327 1.00000
  Sc2 Sc 0.57041 0.78112 0.99655 1.00000
  H1 H 0.00665 0.62065 0.31623 1.00000
  H2 H 0.92054 0.66214 0.74196 1.00000
  H3 H 0.35781 0.64198 0.70416 1.00000
  H4 H 0.26090 0.25690 0.94751 1.00000
  H5 H 0.68025 0.96540 0.35164 1.00000
  H6 H 0.45035 0.15207 0.29974 1.00000
  H7 H 0.62240 0.45871 0.19412 1.00000
  C1 C 0.73808 0.35720 0.17297 1.00000
Get direct link