Navigation

HEAS Data Platform · Materials Science Database

SbAs2H7

Alexandria ALEX

Alex-ID: agm006201827 · Space group: C2/m (#12)

Basic Information

Formula
SbAs2H7
Alex-ID
agm006201827
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.65
ų
Cell a
4.6965
Å
Cell b
4.6960
Å
Cell c
5.6982
Å
α angle
82.89
°
β angle
82.89
°
γ angle
91.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbAs2H7
Sb
1.00 · 10.0%
As
2.00 · 20.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.3687
eV/atom
Formation energy
0.2845
eV/atom
Corrected total energy
-33.2546
eV
Raw total energy
-33.2546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
1.5364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_811_spg12

Decomposition

SbAsH6 AsH

Computed at

2024-02-07 00:43:37

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: agm006201827).

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 agm006201827
data_agm006201827
_cell_length_a     4.69648
_cell_length_b     4.69599
_cell_length_c     5.69818
_cell_angle_alpha  82.89376
_cell_angle_beta   82.89497
_cell_angle_gamma  91.42550
_cell_volume       123.64516
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  As1 As 0.65367 0.65369 0.73778 1.00000
  As2 As 0.34633 0.34631 0.26222 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.11836 0.65046 0.20211 1.00000
  H3 H 0.65047 0.11838 0.20209 1.00000
  H4 H 0.34953 0.88162 0.79791 1.00000
  H5 H 0.83659 0.83670 0.52576 1.00000
  H6 H 0.16341 0.16330 0.47424 1.00000
  H7 H 0.88164 0.34954 0.79789 1.00000
Get direct link