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NaH6Ir2S

Alexandria ALEX

Alex-ID: agm007463944 · Space group: C2/c (#15)

Basic Information

Formula
NaH6Ir2S
Alex-ID
agm007463944
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
208.23
ų
Cell a
7.0278
Å
Cell b
7.0278
Å
Cell c
4.2818
Å
α angle
83.28
°
β angle
83.28
°
γ angle
85.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaH6Ir2S
Na
2.00 · 10.0%
H
12.00 · 60.0%
Ir
4.00 · 20.0%
S
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2070
eV/atom
Formation energy
-0.1372
eV/atom
Corrected total energy
-87.9587
eV
Raw total energy
-86.6317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0405
eV
DOS at Fermi level
6.3775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

H3S Na2H7Ir H3IrS3 Ir

Computed at

2024-03-15 22:35:17.066028

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: agm007463944).

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 agm007463944
data_agm007463944
_cell_length_a     7.02777
_cell_length_b     7.02777
_cell_length_c     4.28177
_cell_angle_alpha  83.28488
_cell_angle_beta   83.28488
_cell_angle_gamma  85.91296
_cell_volume       208.22698
_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
  Na1 Na 0.63552 0.36448 0.25000 1.00000
  Na2 Na 0.36448 0.63552 0.75000 1.00000
  H1 H 0.51890 0.02336 0.22161 1.00000
  H2 H 0.97664 0.48110 0.27839 1.00000
  H3 H 0.48110 0.97664 0.77839 1.00000
  H4 H 0.02336 0.51890 0.72161 1.00000
  H5 H 0.76342 0.89775 0.36691 1.00000
  H6 H 0.10225 0.23658 0.13309 1.00000
  H7 H 0.23658 0.10225 0.63309 1.00000
  H8 H 0.89775 0.76342 0.86691 1.00000
  H9 H 0.57709 0.70682 0.07377 1.00000
  H10 H 0.29318 0.42291 0.42623 1.00000
  H11 H 0.42291 0.29318 0.92623 1.00000
  H12 H 0.70682 0.57709 0.57377 1.00000
  Ir1 Ir 0.90230 0.69506 0.46983 1.00000
  Ir2 Ir 0.30494 0.09770 0.03017 1.00000
  Ir3 Ir 0.09770 0.30494 0.53017 1.00000
  Ir4 Ir 0.69506 0.90230 0.96983 1.00000
  S1 S 0.18775 0.81225 0.25000 1.00000
  S2 S 0.81225 0.18775 0.75000 1.00000
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