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Na3Co2H9Pd

Alexandria ALEX

Alex-ID: agm006717536 · Space group: P-3m1 (#164)

Basic Information

Formula
Na3Co2H9Pd
Alex-ID
agm006717536
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
121.65
ų
Cell a
4.8548
Å
Cell b
4.8548
Å
Cell c
5.9598
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Co2H9Pd
Na
3.00 · 20.0%
Co
2.00 · 13.3%
H
9.00 · 60.0%
Pd
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-0.2260
eV/atom
Corrected total energy
-55.9447
eV
Raw total energy
-55.9447
eV

Electronic Structure

Indirect band gap
0.2152
eV
Direct band gap
0.6050
eV
DOS at Fermi level
0.2903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D9_0_spg164

Decomposition

Na3Co2H9 Co2H NaH3Pd Na3CoH6

Computed at

2024-02-25 05:37:35

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: agm006717536).

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 agm006717536
data_agm006717536
_cell_length_a     4.85478
_cell_length_b     4.85478
_cell_length_c     5.95979
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       121.64675
_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 0.33333 0.66667 0.17000 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Na3 Na 0.66667 0.33333 0.83000 1.00000
  Co1 Co 0.33333 0.66667 0.65631 1.00000
  Co2 Co 0.66667 0.33333 0.34369 1.00000
  H1 H 0.81845 0.18155 0.18004 1.00000
  H2 H 0.81845 0.63690 0.18004 1.00000
  H3 H 0.36310 0.18155 0.18004 1.00000
  H4 H 0.63690 0.81845 0.81996 1.00000
  H5 H 0.18155 0.36310 0.81996 1.00000
  H6 H 0.18155 0.81845 0.81996 1.00000
  H7 H 0.50000 0.00000 0.50000 1.00000
  H8 H 0.00000 0.50000 0.50000 1.00000
  H9 H 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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