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Na2ZnCoH6

Alexandria ALEX

Alex-ID: agm077935264 · Space group: P2_1/m (#11)

Basic Information

Formula
Na2ZnCoH6
Alex-ID
agm077935264
Elements
4
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
184.39
ų
Cell a
5.0461
Å
Cell b
6.8084
Å
Cell c
5.7980
Å
α angle
90.00
°
β angle
112.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2ZnCoH6
Na
4.00 · 20.0%
Zn
2.00 · 10.0%
Co
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0534
eV/atom
Formation energy
-0.1698
eV/atom
Corrected total energy
-64.3523
eV
Raw total energy
-64.3523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0462
eV
DOS at Fermi level
2.1075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2626_spg2

Decomposition

Zn53Co7 NaZnCoH6 Na2ZnH4 Na3CoH6

Computed at

2025-01-09 15:07:28

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: agm077935264).

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 agm077935264
data_agm077935264
_cell_length_a     5.04606
_cell_length_b     6.80844
_cell_length_c     5.79796
_cell_angle_alpha  90.00000
_cell_angle_beta   112.22788
_cell_angle_gamma  90.00000
_cell_volume       184.39088
_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 0.34388 0.01570 0.69871 1.00000
  Na2 Na 0.34388 0.48430 0.69871 1.00000
  Na3 Na 0.65612 0.51570 0.30129 1.00000
  Na4 Na 0.65612 0.98430 0.30129 1.00000
  Zn1 Zn 0.08934 0.25000 0.18843 1.00000
  Zn2 Zn 0.91066 0.75000 0.81157 1.00000
  Co1 Co 0.14383 0.75000 0.26893 1.00000
  Co2 Co 0.85617 0.25000 0.73107 1.00000
  H1 H 0.14765 0.98788 0.27451 1.00000
  H2 H 0.14765 0.51212 0.27451 1.00000
  H3 H 0.85235 0.48788 0.72549 1.00000
  H4 H 0.85235 0.01212 0.72549 1.00000
  H5 H 0.18680 0.25000 0.91488 1.00000
  H6 H 0.54742 0.25000 0.51729 1.00000
  H7 H 0.45258 0.75000 0.48271 1.00000
  H8 H 0.81320 0.75000 0.08512 1.00000
  H9 H 0.71844 0.25000 0.94194 1.00000
  H10 H 0.96174 0.25000 0.50515 1.00000
  H11 H 0.03826 0.75000 0.49485 1.00000
  H12 H 0.28156 0.75000 0.05806 1.00000
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