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NaOsRh

Alexandria ALEX

Alex-ID: agm003114792 · Space group: P2_1/m (#11)

Basic Information

Formula
NaOsRh
Alex-ID
agm003114792
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
109.12
ų
Cell a
4.3650
Å
Cell b
9.2616
Å
Cell c
2.7242
Å
α angle
82.23
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaOsRh
Os
2.00 · 33.3%
Na
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3636
eV/atom
Formation energy
0.3630
eV/atom
Corrected total energy
-37.6222
eV
Raw total energy
-37.6222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
5.7230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_684_spg38

Decomposition

OsRh8 Na Os

Computed at

2015-05-06 19:01:56

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: agm003114792).

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 agm003114792
data_agm003114792
_cell_length_a     4.36505
_cell_length_b     9.26157
_cell_length_c     2.72418
_cell_angle_alpha  82.23401
_cell_angle_beta   90.00223
_cell_angle_gamma  89.99064
_cell_volume       109.12103
_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
  Os1 Os 0.12624 0.58764 0.42082 1.00000
  Os2 Os 0.62617 0.73193 0.35517 1.00000
  Na1 Na 0.62662 0.04587 0.19877 1.00000
  Na2 Na 0.12641 0.27379 0.58000 1.00000
  Rh1 Rh 0.12613 0.83537 0.80715 1.00000
  Rh2 Rh 0.62634 0.48418 0.96892 1.00000
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