Navigation

HEAS Data Platform · Materials Science Database

Ni5GeB2

Alexandria ALEX

Alex-ID: agm003480174 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ni5GeB2
Alex-ID
agm003480174
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
82.52
ų
Cell a
3.0548
Å
Cell b
6.0703
Å
Cell c
6.0703
Å
α angle
49.73
°
β angle
75.43
°
γ angle
75.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5GeB2
Ni
5.00 · 62.5%
Ge
1.00 · 12.5%
B
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
-0.2351
eV/atom
Corrected total energy
-48.7721
eV
Raw total energy
-48.7721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
4.3558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_206_spg71

Decomposition

Ni8Ge2B3 Ni2B

Computed at

2022-02-20 09:15:12.817321

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: agm003480174).

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 agm003480174
data_agm003480174
_cell_length_a     3.05478
_cell_length_b     6.07034
_cell_length_c     6.07034
_cell_angle_alpha  49.73384
_cell_angle_beta   75.42690
_cell_angle_gamma  75.42690
_cell_volume       82.52404
_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
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.65386 0.59454 0.09773 1.00000
  Ni3 Ni 0.34614 0.40546 0.90227 1.00000
  Ni4 Ni 0.34614 0.90227 0.40546 1.00000
  Ni5 Ni 0.65386 0.09773 0.59454 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  B1 B 0.80347 0.69653 0.69653 1.00000
  B2 B 0.19653 0.30347 0.30347 1.00000
Get direct link