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Na2H7Os

Alexandria ALEX

Alex-ID: agm007299502 · Space group: P-1 (#2)

Basic Information

Formula
Na2H7Os
Alex-ID
agm007299502
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
187.92
ų
Cell a
5.1961
Å
Cell b
5.2641
Å
Cell c
7.7483
Å
α angle
72.35
°
β angle
70.94
°
γ angle
75.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2H7Os
Na
4.00 · 20.0%
H
14.00 · 70.0%
Os
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.2910
eV/atom
Corrected total energy
-78.9120
eV
Raw total energy
-78.9120
eV

Electronic Structure

Indirect band gap
2.5817
eV
Direct band gap
2.6075
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0279
μB

Additional Information

Prototype ID

AB2C7_1963_spg2

Decomposition

Na3H7Os Na2H8Os Os

Computed at

2024-12-31 07:21:20

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: agm007299502).

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 agm007299502
data_agm007299502
_cell_length_a     5.19606
_cell_length_b     5.26409
_cell_length_c     7.74826
_cell_angle_alpha  72.34879
_cell_angle_beta   70.93937
_cell_angle_gamma  75.10106
_cell_volume       187.92074
_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 0.29512 0.78201 0.09082 1.00000
  Na2 Na 0.25974 0.23949 0.49789 1.00000
  Na3 Na 0.74001 0.76077 0.50211 1.00000
  Na4 Na 0.70523 0.21761 0.90921 1.00000
  H1 H 0.26100 0.77740 0.55492 1.00000
  H2 H 0.12500 0.35449 0.98823 1.00000
  H3 H 0.15568 0.14015 0.25060 1.00000
  H4 H 0.43069 0.64497 0.82129 1.00000
  H5 H 0.97005 0.47809 0.70810 1.00000
  H6 H 0.36719 0.37368 0.72707 1.00000
  H7 H 0.14152 0.93666 0.82033 1.00000
  H8 H 0.85907 0.06314 0.17971 1.00000
  H9 H 0.63234 0.62608 0.27304 1.00000
  H10 H 0.02948 0.52234 0.29191 1.00000
  H11 H 0.56942 0.35442 0.17873 1.00000
  H12 H 0.84468 0.86041 0.74916 1.00000
  H13 H 0.87469 0.64572 0.01173 1.00000
  H14 H 0.73914 0.22253 0.44513 1.00000
  Os1 Os 0.13543 0.64430 0.78183 1.00000
  Os2 Os 0.86452 0.35574 0.21817 1.00000
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