Navigation

HEAS Data Platform · Materials Science Database

Ni2SbH7

Alexandria ALEX

Alex-ID: agm006199652 · Space group: Pmmm (#47)

Basic Information

Formula
Ni2SbH7
Alex-ID
agm006199652
Elements
3
Sites
10
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
89.17
ų
Cell a
13.4950
Å
Cell b
14.5342
Å
Cell c
11.2721
Å
α angle
14.34
°
β angle
11.44
°
γ angle
12.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2SbH7
Sb
1.00 · 10.0%
H
7.00 · 70.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2098
eV/atom
Formation energy
0.1202
eV/atom
Corrected total energy
-37.1660
eV
Raw total energy
-37.1660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0699
eV
DOS at Fermi level
2.8237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1281_spg10

Decomposition

SbH3 NiH4 NiSb

Computed at

2023-11-25 16:02:43

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: agm006199652).

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 agm006199652
data_agm006199652
_cell_length_a     13.49502
_cell_length_b     14.53418
_cell_length_c     11.27210
_cell_angle_alpha  14.33997
_cell_angle_beta   11.44132
_cell_angle_gamma  12.13841
_cell_volume       89.17464
_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
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.13526 0.64049 0.58626 1.00000
  H3 H 0.25226 0.73829 0.26377 1.00000
  H4 H 0.74774 0.26171 0.73623 1.00000
  H5 H 0.82187 0.82599 0.02863 1.00000
  H6 H 0.17813 0.17401 0.97137 1.00000
  H7 H 0.86474 0.35951 0.41374 1.00000
  Ni1 Ni 0.68962 0.68539 0.93705 1.00000
  Ni2 Ni 0.31038 0.31461 0.06295 1.00000
Get direct link