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SbP2H7

Alexandria ALEX

Alex-ID: agm006205161 · Space group: P1 (#1)

Basic Information

Formula
SbP2H7
Alex-ID
agm006205161
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
146.48
ų
Cell a
4.5521
Å
Cell b
4.5598
Å
Cell c
13.2165
Å
α angle
143.71
°
β angle
70.92
°
γ angle
95.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbP2H7
H
7.00 · 70.0%
Sb
1.00 · 10.0%
P
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1349
eV/atom
Formation energy
0.0154
eV/atom
Corrected total energy
-37.4658
eV
Raw total energy
-37.4658
eV

Electronic Structure

Indirect band gap
1.4725
eV
Direct band gap
1.6779
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1267_spg2

Decomposition

PH3 Sb SbH3

Computed at

2023-11-30 07:32:32

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: agm006205161).

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 agm006205161
data_agm006205161
_cell_length_a     4.55210
_cell_length_b     4.55980
_cell_length_c     13.21647
_cell_angle_alpha  143.70895
_cell_angle_beta   70.92293
_cell_angle_gamma  95.55137
_cell_volume       146.48220
_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 0.16968 0.22652 0.44966 1.00000
  H2 H 0.72586 0.81734 0.67505 1.00000
  H3 H 0.42103 0.03499 0.63919 1.00000
  H4 H 0.19673 0.43447 0.26584 1.00000
  H5 H 0.48774 0.83073 0.42177 1.00000
  H6 H 0.72841 0.72258 0.05169 1.00000
  H7 H 0.65027 0.57433 0.82983 1.00000
  Sb1 Sb 0.98201 0.43571 0.04298 1.00000
  P1 P 0.46125 0.24103 0.78868 1.00000
  P2 P 0.40941 0.73968 0.30346 1.00000
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