Navigation

HEAS Data Platform · Materials Science Database

NaZnCoH6

Alexandria ALEX

Alex-ID: agm007116591 · Space group: P3 (#143)

Basic Information

Formula
NaZnCoH6
Alex-ID
agm007116591
Elements
4
Sites
9
Space group
P3 (#143)
Crystal system
trigonal
Volume
104.55
ų
Cell a
4.5558
Å
Cell b
5.1321
Å
Cell c
5.1209
Å
α angle
119.16
°
β angle
89.41
°
γ angle
89.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZnCoH6
Na
1.00 · 11.1%
Zn
1.00 · 11.1%
Co
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1685
eV/atom
Corrected total energy
-30.6756
eV
Raw total energy
-30.6756
eV

Electronic Structure

Indirect band gap
2.0916
eV
Direct band gap
2.1791
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.1002
μB

Additional Information

Prototype ID

ABCD6_197_spg1

Decomposition

NaZnCoH6

Computed at

2025-01-26 02:56:01

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: agm007116591).

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 agm007116591
data_agm007116591
_cell_length_a     4.55579
_cell_length_b     5.13207
_cell_length_c     5.12091
_cell_angle_alpha  119.15624
_cell_angle_beta   89.40927
_cell_angle_gamma  89.65252
_cell_volume       104.54565
_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 0.38428 0.74658 0.37124 1.00000
  Zn1 Zn 0.00983 0.40824 0.70612 1.00000
  Co1 Co 0.50858 0.40679 0.70328 1.00000
  H1 H 0.33538 0.28918 0.41108 1.00000
  H2 H 0.69702 0.50142 0.98359 1.00000
  H3 H 0.70391 0.12684 0.52352 1.00000
  H4 H 0.70174 0.58755 0.60079 1.00000
  H5 H 0.33098 0.23435 0.82656 1.00000
  H6 H 0.32819 0.69922 0.87378 1.00000
Get direct link