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ZnSb2H7

Alexandria ALEX

Alex-ID: agm006201909 · Space group: P1 (#1)

Basic Information

Formula
ZnSb2H7
Alex-ID
agm006201909
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
163.69
ų
Cell a
5.5071
Å
Cell b
5.6645
Å
Cell c
7.0960
Å
α angle
120.00
°
β angle
58.64
°
γ angle
104.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnSb2H7
Sb
2.00 · 20.0%
Zn
1.00 · 10.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.3095
eV/atom
Formation energy
0.2397
eV/atom
Corrected total energy
-29.8044
eV
Raw total energy
-29.8044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_930_spg1

Decomposition

SbH3 Zn ZnH2

Computed at

2023-12-28 15:39:01

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: agm006201909).

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 agm006201909
data_agm006201909
_cell_length_a     5.50709
_cell_length_b     5.66446
_cell_length_c     7.09601
_cell_angle_alpha  119.99787
_cell_angle_beta   58.63964
_cell_angle_gamma  104.70153
_cell_volume       163.69333
_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 0.56827 0.01828 0.65934 1.00000
  Sb2 Sb 0.49372 0.97414 0.11728 1.00000
  Zn1 Zn 0.96796 0.51084 0.13107 1.00000
  H1 H 0.97472 0.53862 0.35816 1.00000
  H2 H 0.31537 0.76371 0.64826 1.00000
  H3 H 0.29541 0.27268 0.86276 1.00000
  H4 H 0.83943 0.10266 0.03658 1.00000
  H5 H 0.51983 0.00923 0.39360 1.00000
  H6 H 0.35090 0.30166 0.29561 1.00000
  H7 H 0.90678 0.56557 0.96549 1.00000
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