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Sb2H7C

Alexandria ALEX

Alex-ID: agm006201343 · Space group: P1 (#1)

Basic Information

Formula
Sb2H7C
Alex-ID
agm006201343
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
187.24
ų
Cell a
5.0823
Å
Cell b
9.2053
Å
Cell c
4.9505
Å
α angle
85.58
°
β angle
59.75
°
γ angle
104.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2H7C
H
7.00 · 70.0%
C
1.00 · 10.0%
Sb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1924
eV/atom
Formation energy
-0.0272
eV/atom
Corrected total energy
-40.4188
eV
Raw total energy
-40.4188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_876_spg1

Decomposition

H4C Sb SbH3

Computed at

2023-11-04 17:17:35

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: agm006201343).

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 agm006201343
data_agm006201343
_cell_length_a     5.08233
_cell_length_b     9.20534
_cell_length_c     4.95046
_cell_angle_alpha  85.58029
_cell_angle_beta   59.74765
_cell_angle_gamma  104.95812
_cell_volume       187.23862
_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
  H1 H 0.98367 0.48310 0.04728 1.00000
  H2 H 0.77293 0.94610 0.89405 1.00000
  H3 H 0.76076 0.70694 0.69340 1.00000
  H4 H 0.07728 0.30812 0.00185 1.00000
  H5 H 0.42794 0.93414 0.56891 1.00000
  H6 H 0.67220 0.29832 0.28805 1.00000
  H7 H 0.83544 0.35288 0.86446 1.00000
  C1 C 0.89209 0.36071 0.05045 1.00000
  Sb1 Sb 0.22401 0.92857 0.97963 1.00000
  Sb2 Sb 0.58606 0.73851 0.08009 1.00000
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