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Zr2AgGe

Alexandria ALEX

Alex-ID: agm002834367 · Space group: I-42d (#122)

Basic Information

Formula
Zr2AgGe
Alex-ID
agm002834367
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
167.69
ų
Cell a
7.6160
Å
Cell b
7.6160
Å
Cell c
6.1123
Å
α angle
51.46
°
β angle
51.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2AgGe
Ge
2.00 · 25.0%
Zr
4.00 · 50.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5097
eV/atom
Formation energy
-0.0459
eV/atom
Corrected total energy
-49.4971
eV
Raw total energy
-49.4971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

ZrAg Zr5Ge3 Ag

Computed at

2023-03-25 19:59:23.311999

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: agm002834367).

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 agm002834367
data_agm002834367
_cell_length_a     7.61603
_cell_length_b     7.61603
_cell_length_c     6.11230
_cell_angle_alpha  51.46387
_cell_angle_beta   51.46387
_cell_angle_gamma  90.00000
_cell_volume       167.69340
_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
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.25000 0.75000 0.50000 1.00000
  Zr1 Zr 0.61515 0.12500 0.25000 1.00000
  Zr2 Zr 0.13485 0.62500 0.25000 1.00000
  Zr3 Zr 0.37500 0.38485 0.75000 1.00000
  Zr4 Zr 0.87500 0.86515 0.75000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
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