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NaHOs2

Alexandria ALEX

Alex-ID: agm002837101 · Space group: I4_1/amd (#141)

Basic Information

Formula
NaHOs2
Alex-ID
agm002837101
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
119.61
ų
Cell a
5.4592
Å
Cell b
5.4592
Å
Cell c
5.5684
Å
α angle
60.65
°
β angle
60.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHOs2
Na
2.00 · 25.0%
Os
4.00 · 50.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0875
eV/atom
Formation energy
0.9421
eV/atom
Corrected total energy
-46.5000
eV
Raw total energy
-46.5000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
9.4073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_49_spg227

Decomposition

Na4H6Os Na Os

Computed at

2016-12-29 04:29:23

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: agm002837101).

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 agm002837101
data_agm002837101
_cell_length_a     5.45925
_cell_length_b     5.45925
_cell_length_c     5.56840
_cell_angle_alpha  60.64638
_cell_angle_beta   60.64638
_cell_angle_gamma  90.00000
_cell_volume       119.60560
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.75000 0.25000 0.50000 1.00000
  Os1 Os 0.37524 0.12500 0.25000 1.00000
  Os2 Os 0.37476 0.62500 0.25000 1.00000
  Os3 Os 0.37500 0.62476 0.75000 1.00000
  Os4 Os 0.87500 0.62524 0.75000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.25000 0.75000 0.50000 1.00000
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