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Ni2GeTe

Alexandria ALEX

Alex-ID: agm002867697 · Space group: I-42d (#122)

Basic Information

Formula
Ni2GeTe
Alex-ID
agm002867697
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
144.47
ų
Cell a
4.4080
Å
Cell b
4.4080
Å
Cell c
8.0622
Å
α angle
74.13
°
β angle
74.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2GeTe
Ni
4.00 · 50.0%
Ge
2.00 · 25.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2900
eV/atom
Formation energy
0.0130
eV/atom
Corrected total energy
-38.5494
eV
Raw total energy
-38.5494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0514
eV
DOS at Fermi level
4.7148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

NiGe Ni5Ge3 NiTe2

Computed at

2016-12-30 01:11:05

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: agm002867697).

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 agm002867697
data_agm002867697
_cell_length_a     4.40801
_cell_length_b     4.40801
_cell_length_c     8.06218
_cell_angle_alpha  74.13473
_cell_angle_beta   74.13473
_cell_angle_gamma  90.00000
_cell_volume       144.47199
_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 0.57557 0.12500 0.25000 1.00000
  Ni2 Ni 0.17443 0.62500 0.25000 1.00000
  Ni3 Ni 0.37500 0.42443 0.75000 1.00000
  Ni4 Ni 0.87500 0.82557 0.75000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
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