Navigation

HEAS Data Platform · Materials Science Database

NaCd2H6Os

Alexandria ALEX

Alex-ID: agm007308301 · Space group: P-1 (#2)

Basic Information

Formula
NaCd2H6Os
Alex-ID
agm007308301
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
115.32
ų
Cell a
4.9244
Å
Cell b
5.9090
Å
Cell c
4.9531
Å
α angle
77.92
°
β angle
65.30
°
γ angle
61.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCd2H6Os
Na
1.00 · 10.0%
Cd
2.00 · 20.0%
H
6.00 · 60.0%
Os
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2175
eV/atom
Formation energy
0.0182
eV/atom
Corrected total energy
-33.6520
eV
Raw total energy
-33.6520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

CdH8Os Na2H8Os Os Cd

Computed at

2024-03-15 22:44:06.430791

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: agm007308301).

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 agm007308301
data_agm007308301
_cell_length_a     4.92444
_cell_length_b     5.90897
_cell_length_c     4.95310
_cell_angle_alpha  77.92138
_cell_angle_beta   65.30466
_cell_angle_gamma  61.72983
_cell_volume       115.31505
_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
  Cd1 Cd 0.77899 0.63002 0.83334 1.00000
  Cd2 Cd 0.22101 0.36998 0.16666 1.00000
  H1 H 0.56613 0.23341 0.34729 1.00000
  H2 H 0.43921 0.25694 0.74895 1.00000
  H3 H 0.87013 0.29111 0.54407 1.00000
  H4 H 0.43387 0.76659 0.65271 1.00000
  H5 H 0.56079 0.74306 0.25105 1.00000
  H6 H 0.12987 0.70889 0.45593 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
Get direct link