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Nb4Ga2(Co2H)3

Alexandria ALEX

Alex-ID: agm073030488 · Space group: P-6m2 (#187)

Basic Information

Formula
Nb4Ga2(Co2H)3
Alex-ID
agm073030488
Elements
4
Sites
15
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
172.98
ų
Cell a
4.9801
Å
Cell b
4.9801
Å
Cell c
8.0538
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4Ga2(Co2H)3
Nb
4.00 · 26.7%
Ga
2.00 · 13.3%
Co
6.00 · 40.0%
H
3.00 · 20.0%

Energy & Stability

Energy above hull
0.3084
eV/atom
Formation energy
0.0207
eV/atom
Corrected total energy
-98.4886
eV
Raw total energy
-98.4886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1157
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

A2B3C4D6_17_spg187

Decomposition

NbCo3H NbCo3 NbGaCo2 NbH2

Computed at

2024-10-28 22:25:04

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: agm073030488).

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 agm073030488
data_agm073030488
_cell_length_a     4.98005
_cell_length_b     4.98005
_cell_length_c     8.05381
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       172.98171
_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
  Nb1 Nb 0.33333 0.66667 0.18902 1.00000
  Nb2 Nb 0.33333 0.66667 0.81098 1.00000
  Nb3 Nb 0.66667 0.33333 0.31001 1.00000
  Nb4 Nb 0.66667 0.33333 0.68999 1.00000
  Ga1 Ga 0.00000 0.00000 0.22890 1.00000
  Ga2 Ga 0.00000 0.00000 0.77110 1.00000
  Co1 Co 0.17843 0.82157 0.50000 1.00000
  Co2 Co 0.64314 0.82157 0.50000 1.00000
  Co3 Co 0.17843 0.35686 0.50000 1.00000
  Co4 Co 0.36276 0.18138 0.00000 1.00000
  Co5 Co 0.81862 0.63724 0.00000 1.00000
  Co6 Co 0.81862 0.18138 0.00000 1.00000
  H1 H 0.00000 0.00000 0.42958 1.00000
  H2 H 0.00000 0.00000 0.57042 1.00000
  H3 H 0.00000 0.00000 0.00000 1.00000
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