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NaCuH3Os

Alexandria ALEX

Alex-ID: agm006969792 · Space group: P2_1/m (#11)

Basic Information

Formula
NaCuH3Os
Alex-ID
agm006969792
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
130.03
ų
Cell a
2.7158
Å
Cell b
6.2703
Å
Cell c
7.8328
Å
α angle
77.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCuH3Os
Na
2.00 · 16.7%
Cu
2.00 · 16.7%
H
6.00 · 50.0%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3439
eV/atom
Formation energy
0.0913
eV/atom
Corrected total energy
-51.7608
eV
Raw total energy
-51.7608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_373_spg11

Decomposition

Na3H7Os Na2H8Os Os Cu

Computed at

2024-01-27 13:15:44.728599

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: agm006969792).

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 agm006969792
data_agm006969792
_cell_length_a     2.71583
_cell_length_b     6.27032
_cell_length_c     7.83282
_cell_angle_alpha  77.11059
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       130.02518
_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 0.75000 0.68335 0.78408 1.00000
  Na2 Na 0.25000 0.31665 0.21592 1.00000
  Cu1 Cu 0.25000 0.32036 0.59970 1.00000
  Cu2 Cu 0.75000 0.67964 0.40030 1.00000
  H1 H 0.25000 0.67382 0.53278 1.00000
  H2 H 0.75000 0.64697 0.10094 1.00000
  H3 H 0.75000 0.03788 0.13265 1.00000
  H4 H 0.75000 0.32618 0.46722 1.00000
  H5 H 0.25000 0.96212 0.86735 1.00000
  H6 H 0.25000 0.35303 0.89906 1.00000
  Os1 Os 0.25000 0.83695 0.10742 1.00000
  Os2 Os 0.75000 0.16305 0.89258 1.00000
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