Navigation

HEAS Data Platform · Materials Science Database

Nb2GaCo5B2

Alexandria ALEX

Alex-ID: agm005137865 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Nb2GaCo5B2
Alex-ID
agm005137865
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
221.76
ų
Cell a
2.9166
Å
Cell b
8.7198
Å
Cell c
8.7198
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2GaCo5B2
Nb
4.00 · 20.0%
Ga
2.00 · 10.0%
Co
10.00 · 50.0%
B
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4055
eV/atom
Corrected total energy
-152.3960
eV
Raw total energy
-152.3960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
16.0685
Total magnetisation
-0.0022
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Nb2GaCo5B2

Computed at

2022-07-14 12:58:47.367136

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: agm005137865).

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 agm005137865
data_agm005137865
_cell_length_a     2.91657
_cell_length_b     8.71984
_cell_length_c     8.71984
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.76299
_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 0.00000 0.67691 0.17691 1.00000
  Nb2 Nb 0.00000 0.32309 0.82309 1.00000
  Nb3 Nb 0.00000 0.17691 0.32309 1.00000
  Nb4 Nb 0.00000 0.82309 0.67691 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.50000 0.22161 0.06752 1.00000
  Co2 Co 0.50000 0.77839 0.93248 1.00000
  Co3 Co 0.50000 0.06752 0.77839 1.00000
  Co4 Co 0.50000 0.72161 0.43248 1.00000
  Co5 Co 0.50000 0.93248 0.22161 1.00000
  Co6 Co 0.50000 0.27839 0.56752 1.00000
  Co7 Co 0.50000 0.56752 0.72161 1.00000
  Co8 Co 0.50000 0.43248 0.27839 1.00000
  Co9 Co 0.50000 0.50000 0.00000 1.00000
  Co10 Co 0.50000 0.00000 0.50000 1.00000
  B1 B 0.00000 0.12003 0.62003 1.00000
  B2 B 0.00000 0.87997 0.37997 1.00000
  B3 B 0.00000 0.62003 0.87997 1.00000
  B4 B 0.00000 0.37997 0.12003 1.00000
Get direct link