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Na3Co2H9Au

Alexandria ALEX

Alex-ID: agm006716716 · Space group: P-3m1 (#164)

Basic Information

Formula
Na3Co2H9Au
Alex-ID
agm006716716
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
128.04
ų
Cell a
4.9354
Å
Cell b
4.9354
Å
Cell c
6.0742
Å
α angle
89.90
°
β angle
89.90
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Co2H9Au
Na
3.00 · 20.0%
Co
2.00 · 13.3%
H
9.00 · 60.0%
Au
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.1745
eV/atom
Corrected total energy
-53.2577
eV
Raw total energy
-53.2577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D9_0_spg164

Decomposition

Na3Co2H9 NaH6Au CoH NaAu2

Computed at

2024-02-25 05:41:29

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: agm006716716).

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 agm006716716
data_agm006716716
_cell_length_a     4.93539
_cell_length_b     4.93539
_cell_length_c     6.07421
_cell_angle_alpha  89.89859
_cell_angle_beta   89.89859
_cell_angle_gamma  59.93151
_cell_volume       128.04491
_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 0.33302 0.33302 0.32653 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Na3 Na 0.66698 0.66698 0.67347 1.00000
  Co1 Co 0.33359 0.33359 0.85100 1.00000
  Co2 Co 0.66641 0.66641 0.14900 1.00000
  H1 H 0.81125 0.81125 0.31204 1.00000
  H2 H 0.81143 0.37562 0.31250 1.00000
  H3 H 0.37562 0.81143 0.31250 1.00000
  H4 H 0.62438 0.18857 0.68750 1.00000
  H5 H 0.18857 0.62438 0.68750 1.00000
  H6 H 0.18875 0.18875 0.68797 1.00000
  H7 H 0.50000 0.00000 0.00000 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
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