Navigation

HEAS Data Platform · Materials Science Database

Na3CoH6

Alexandria ALEX

Alex-ID: agm007322396 · Space group: R-3c (#167)

Basic Information

Formula
Na3CoH6
Alex-ID
agm007322396
Elements
3
Sites
20
Space group
R-3c (#167)
Crystal system
trigonal
Volume
217.30
ų
Cell a
6.0181
Å
Cell b
6.0181
Å
Cell c
6.0181
Å
α angle
87.39
°
β angle
87.39
°
γ angle
87.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3CoH6
Na
6.00 · 30.0%
Co
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-0.2795
eV/atom
Corrected total energy
-66.6285
eV
Raw total energy
-66.6285
eV

Electronic Structure

Indirect band gap
1.7666
eV
Direct band gap
1.7666
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2617
μB

Additional Information

Prototype ID

AB3C6_994_spg167

Decomposition

Na3CoH6

Computed at

2024-12-03 07:12:12

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: agm007322396).

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 agm007322396
data_agm007322396
_cell_length_a     6.01809
_cell_length_b     6.01809
_cell_length_c     6.01809
_cell_angle_alpha  87.38887
_cell_angle_beta   87.38887
_cell_angle_gamma  87.38887
_cell_volume       217.30050
_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 0.08671 0.41329 0.75000 1.00000
  Na2 Na 0.75000 0.08671 0.41329 1.00000
  Na3 Na 0.41329 0.75000 0.08671 1.00000
  Na4 Na 0.25000 0.91329 0.58671 1.00000
  Na5 Na 0.58671 0.25000 0.91329 1.00000
  Na6 Na 0.91329 0.58671 0.25000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.75807 0.92933 0.06037 1.00000
  H2 H 0.06037 0.75807 0.92933 1.00000
  H3 H 0.92933 0.06037 0.75807 1.00000
  H4 H 0.56037 0.42933 0.25807 1.00000
  H5 H 0.25807 0.56037 0.42933 1.00000
  H6 H 0.42933 0.25807 0.56037 1.00000
  H7 H 0.24193 0.07067 0.93963 1.00000
  H8 H 0.93963 0.24193 0.07067 1.00000
  H9 H 0.07067 0.93963 0.24193 1.00000
  H10 H 0.43963 0.57067 0.74193 1.00000
  H11 H 0.74193 0.43963 0.57067 1.00000
  H12 H 0.57067 0.74193 0.43963 1.00000
Get direct link