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Ni2Ag2Ge2H

Alexandria ALEX

Alex-ID: agm006699080 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ni2Ag2Ge2H
Alex-ID
agm006699080
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
98.25
ų
Cell a
8.1447
Å
Cell b
8.1447
Å
Cell c
8.1447
Å
α angle
154.74
°
β angle
154.74
°
γ angle
36.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2Ag2Ge2H
Ni
2.00 · 28.6%
Ag
2.00 · 28.6%
Ge
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2127
eV/atom
Formation energy
0.0316
eV/atom
Corrected total energy
-29.5235
eV
Raw total energy
-29.5235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9213
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

NiGe Ni5Ge3 Ag GeH8

Computed at

2024-06-24 12:06:02.304586

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: agm006699080).

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 agm006699080
data_agm006699080
_cell_length_a     8.14471
_cell_length_b     8.14471
_cell_length_c     8.14471
_cell_angle_alpha  154.74193
_cell_angle_beta   154.74193
_cell_angle_gamma  36.02212
_cell_volume       98.24629
_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 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.20249 0.20249 0.00000 1.00000
  Ag2 Ag 0.79751 0.79751 0.00000 1.00000
  Ge1 Ge 0.38718 0.38718 0.00000 1.00000
  Ge2 Ge 0.61282 0.61282 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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