Navigation

HEAS Data Platform · Materials Science Database

ZrNiGe3

Alexandria ALEX

Alex-ID: agm017015043 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
ZrNiGe3
Alex-ID
agm017015043
Elements
3
Sites
20
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
333.55
ų
Cell a
5.3765
Å
Cell b
5.4537
Å
Cell c
11.3754
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNiGe3
Zr
4.00 · 20.0%
Ni
4.00 · 20.0%
Ge
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.4865
eV/atom
Corrected total energy
-122.4665
eV
Raw total energy
-122.4665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
7.4923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5010_spg13

Decomposition

Zr3(NiGe)4 ZrGe2 Ge

Computed at

2025-01-15 04:34:15

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: agm017015043).

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 agm017015043
data_agm017015043
_cell_length_a     5.37650
_cell_length_b     5.45366
_cell_length_c     11.37541
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.54562
_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
  Zr1 Zr 0.25000 0.99742 0.80756 1.00000
  Zr2 Zr 0.75000 0.00258 0.19244 1.00000
  Zr3 Zr 0.25000 0.49742 0.19244 1.00000
  Zr4 Zr 0.75000 0.50258 0.80756 1.00000
  Ni1 Ni 0.00000 0.75000 0.39753 1.00000
  Ni2 Ni 0.50000 0.25000 0.60247 1.00000
  Ni3 Ni 0.00000 0.25000 0.60247 1.00000
  Ni4 Ni 0.50000 0.75000 0.39753 1.00000
  Ge1 Ge 0.50000 0.75000 0.00142 1.00000
  Ge2 Ge 0.00000 0.25000 0.99858 1.00000
  Ge3 Ge 0.50000 0.25000 0.99858 1.00000
  Ge4 Ge 0.00000 0.75000 0.00142 1.00000
  Ge5 Ge 0.75000 0.61457 0.56335 1.00000
  Ge6 Ge 0.25000 0.38543 0.43665 1.00000
  Ge7 Ge 0.75000 0.11457 0.43665 1.00000
  Ge8 Ge 0.25000 0.88543 0.56335 1.00000
  Ge9 Ge 0.75000 0.99092 0.73331 1.00000
  Ge10 Ge 0.25000 0.00908 0.26669 1.00000
  Ge11 Ge 0.75000 0.49092 0.26669 1.00000
  Ge12 Ge 0.25000 0.50908 0.73331 1.00000
Get direct link