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HEAS Data Platform · Materials Science Database

Ba(NiGe)2

Alexandria ALEX

Alex-ID: agm002167166 · Space group: Fddd (#70)

Basic Information

Formula
Ba(NiGe)2
Alex-ID
agm002167166
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
205.39
ų
Cell a
6.2931
Å
Cell b
6.2931
Å
Cell c
6.7191
Å
α angle
104.12
°
β angle
104.12
°
γ angle
118.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(NiGe)2
Ni
4.00 · 40.0%
Ge
4.00 · 40.0%
Ba
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0441
eV/atom
Formation energy
-0.4458
eV/atom
Corrected total energy
-49.9089
eV
Raw total energy
-49.9089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0506
eV
DOS at Fermi level
7.2962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_14_spg70

Decomposition

Ba(NiGe)2

Computed at

2018-06-06 22:04:23

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: agm002167166).

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 agm002167166
data_agm002167166
_cell_length_a     6.29306
_cell_length_b     6.29306
_cell_length_c     6.71914
_cell_angle_alpha  104.11527
_cell_angle_beta   104.11527
_cell_angle_gamma  118.55215
_cell_volume       205.38584
_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 0.25532 0.50591 0.01121 1.00000
  Ni2 Ni 0.49409 0.74468 0.48879 1.00000
  Ni3 Ni 0.50591 0.25532 0.51121 1.00000
  Ni4 Ni 0.74468 0.49409 0.98879 1.00000
  Ge1 Ge 0.19803 0.80197 0.25000 1.00000
  Ge2 Ge 0.55127 0.44873 0.25000 1.00000
  Ge3 Ge 0.80197 0.19803 0.75000 1.00000
  Ge4 Ge 0.44873 0.55127 0.75000 1.00000
  Ba1 Ba 0.87460 0.12540 0.25000 1.00000
  Ba2 Ba 0.12540 0.87460 0.75000 1.00000
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