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Na(CoH2)3

Alexandria ALEX

Alex-ID: agm007461593 · Space group: Cmcm (#63)

Basic Information

Formula
Na(CoH2)3
Alex-ID
agm007461593
Elements
3
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
133.66
ų
Cell a
5.5333
Å
Cell b
5.5333
Å
Cell c
4.3721
Å
α angle
90.00
°
β angle
90.00
°
γ angle
86.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(CoH2)3
Na
2.00 · 10.0%
Co
6.00 · 30.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1709
eV/atom
Formation energy
0.0443
eV/atom
Corrected total energy
-83.3708
eV
Raw total energy
-83.3708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
12.9993
Total magnetisation
3.5262
μB

Additional Information

Prototype ID

AB3C6_2421_spg15

Decomposition

Na3Co2H9 NaH9 CoH

Computed at

2024-03-05 17:10:07.869228

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: agm007461593).

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 agm007461593
data_agm007461593
_cell_length_a     5.53334
_cell_length_b     5.53334
_cell_length_c     4.37213
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  86.84141
_cell_volume       133.66212
_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 0.56067 0.43933 0.75000 1.00000
  Na2 Na 0.43933 0.56067 0.25000 1.00000
  Co1 Co 0.13621 0.86379 0.75000 1.00000
  Co2 Co 0.86379 0.13621 0.25000 1.00000
  Co3 Co 0.36009 0.06118 0.25000 1.00000
  Co4 Co 0.93882 0.63991 0.25000 1.00000
  Co5 Co 0.63991 0.93882 0.75000 1.00000
  Co6 Co 0.06118 0.36009 0.75000 1.00000
  H1 H 0.86215 0.40191 0.46098 1.00000
  H2 H 0.59809 0.13785 0.03902 1.00000
  H3 H 0.13785 0.59809 0.53902 1.00000
  H4 H 0.40191 0.86215 0.96098 1.00000
  H5 H 0.13074 0.13074 0.50000 1.00000
  H6 H 0.86926 0.86926 0.00000 1.00000
  H7 H 0.86926 0.86926 0.50000 1.00000
  H8 H 0.13074 0.13074 0.00000 1.00000
  H9 H 0.13785 0.59809 0.96098 1.00000
  H10 H 0.40191 0.86215 0.53902 1.00000
  H11 H 0.86215 0.40191 0.03902 1.00000
  H12 H 0.59809 0.13785 0.46098 1.00000
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