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Li3SbH36(SeN3)4

Alexandria ALEX

Alex-ID: agm006308786 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
Li3SbH36(SeN3)4
Alex-ID
agm006308786
Elements
5
Sites
56
Space group
I-43m (#217)
Crystal system
cubic
Volume
624.66
ų
Cell a
9.3273
Å
Cell b
9.3273
Å
Cell c
9.3273
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3SbH36(SeN3)4
Li
3.00 · 5.4%
Sb
1.00 · 1.8%
H
36.00 · 64.3%
Se
4.00 · 7.1%
N
12.00 · 21.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5938
eV/atom
Corrected total energy
-269.1408
eV
Raw total energy
-269.1408
eV

Electronic Structure

Indirect band gap
1.8671
eV
Direct band gap
1.8847
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12E36_0_spg217

Decomposition

Li3SbH36(SeN3)4

Computed at

2024-09-13 18:14:27.372270

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: agm006308786).

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 agm006308786
data_agm006308786
_cell_length_a     9.32730
_cell_length_b     9.32730
_cell_length_c     9.32730
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       624.66389
_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
  Li1 Li 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.78770 0.17060 0.78770 1.00000
  H2 H 0.61710 0.82940 0.61710 1.00000
  H3 H 0.21230 0.00000 0.38290 1.00000
  H4 H 0.38290 0.00000 0.21230 1.00000
  H5 H 0.82940 0.61710 0.61710 1.00000
  H6 H 0.38290 0.21230 0.00000 1.00000
  H7 H 0.00000 0.38290 0.21230 1.00000
  H8 H 0.21230 0.38290 0.00000 1.00000
  H9 H 0.17060 0.78770 0.78770 1.00000
  H10 H 0.78770 0.78770 0.17060 1.00000
  H11 H 0.00000 0.21230 0.38290 1.00000
  H12 H 0.61710 0.61710 0.82940 1.00000
  H13 H 0.82148 0.30901 0.71538 1.00000
  H14 H 0.40637 0.69099 0.51247 1.00000
  H15 H 0.17852 0.89390 0.48753 1.00000
  H16 H 0.59363 0.10610 0.28462 1.00000
  H17 H 0.69099 0.51247 0.40637 1.00000
  H18 H 0.48753 0.17852 0.89390 1.00000
  H19 H 0.89390 0.48753 0.17852 1.00000
  H20 H 0.28462 0.59363 0.10610 1.00000
  H21 H 0.30901 0.71538 0.82148 1.00000
  H22 H 0.71538 0.82148 0.30901 1.00000
  H23 H 0.10610 0.28462 0.59363 1.00000
  H24 H 0.51247 0.40637 0.69099 1.00000
  H25 H 0.51247 0.69099 0.40637 1.00000
  H26 H 0.71538 0.30901 0.82148 1.00000
  H27 H 0.28462 0.10610 0.59363 1.00000
  H28 H 0.48753 0.89390 0.17852 1.00000
  H29 H 0.17852 0.48753 0.89390 1.00000
  H30 H 0.30901 0.82148 0.71538 1.00000
  H31 H 0.40637 0.51247 0.69099 1.00000
  H32 H 0.69099 0.40637 0.51247 1.00000
  H33 H 0.59363 0.28462 0.10610 1.00000
  H34 H 0.89390 0.17852 0.48753 1.00000
  H35 H 0.82148 0.71538 0.30901 1.00000
  H36 H 0.10610 0.59363 0.28462 1.00000
  Se1 Se 0.73081 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.00000 0.73081 1.00000
  Se3 Se 0.26919 0.26919 0.26919 1.00000
  Se4 Se 0.00000 0.73081 0.00000 1.00000
  N1 N 0.72863 0.22654 0.72863 1.00000
  N2 N 0.50209 0.77346 0.50209 1.00000
  N3 N 0.27137 0.00000 0.49791 1.00000
  N4 N 0.49791 0.00000 0.27137 1.00000
  N5 N 0.77346 0.50209 0.50209 1.00000
  N6 N 0.49791 0.27137 0.00000 1.00000
  N7 N 0.00000 0.49791 0.27137 1.00000
  N8 N 0.27137 0.49791 0.00000 1.00000
  N9 N 0.22654 0.72863 0.72863 1.00000
  N10 N 0.72863 0.72863 0.22654 1.00000
  N11 N 0.00000 0.27137 0.49791 1.00000
  N12 N 0.50209 0.50209 0.77346 1.00000
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