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Na(CoH2)4

Alexandria ALEX

Alex-ID: agm098037848 · Space group: C2/m (#12)

Basic Information

Formula
Na(CoH2)4
Alex-ID
agm098037848
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.12
ų
Cell a
5.7245
Å
Cell b
4.9686
Å
Cell c
4.9612
Å
α angle
119.90
°
β angle
77.98
°
γ angle
77.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(CoH2)4
Na
1.00 · 7.7%
Co
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-0.0626
eV/atom
Corrected total energy
-56.5461
eV
Raw total energy
-56.5461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0790
eV
DOS at Fermi level
5.8086
Total magnetisation
2.1688
μB

Additional Information

Prototype ID

AB4C8_156_spg12

Decomposition

Na3Co2H9 NaH9 CoH

Computed at

2025-06-16 01:33:08

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: agm098037848).

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 agm098037848
data_agm098037848
_cell_length_a     5.72446
_cell_length_b     4.96857
_cell_length_c     4.96125
_cell_angle_alpha  119.89942
_cell_angle_beta   77.97681
_cell_angle_gamma  77.85270
_cell_volume       111.12333
_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 0.50003 0.23071 0.00023 1.00000
  Co1 Co 0.04663 0.95957 0.97850 1.00000
  Co2 Co 0.95359 0.50499 0.52364 1.00000
  Co3 Co 0.95341 0.50200 0.02144 1.00000
  Co4 Co 0.04635 0.95658 0.47633 1.00000
  H1 H 0.17646 0.11655 0.27798 1.00000
  H2 H 0.17668 0.11568 0.77179 1.00000
  H3 H 0.17797 0.67423 0.55695 1.00000
  H4 H 0.82349 0.34501 0.72201 1.00000
  H5 H 0.17685 0.67449 0.05204 1.00000
  H6 H 0.82319 0.78704 0.94791 1.00000
  H7 H 0.82337 0.34583 0.22815 1.00000
  H8 H 0.82198 0.78732 0.44303 1.00000
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