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ZrGe2Ru

Alexandria ALEX

Alex-ID: agm002278490 · Space group: P2_1/m (#11)

Basic Information

Formula
ZrGe2Ru
Alex-ID
agm002278490
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
145.93
ų
Cell a
4.5455
Å
Cell b
4.1915
Å
Cell c
7.9715
Å
α angle
106.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrGe2Ru
Ru
2.00 · 25.0%
Ge
4.00 · 50.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2869
eV/atom
Formation energy
-0.3387
eV/atom
Corrected total energy
-56.8267
eV
Raw total energy
-56.8267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
3.6517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_47_spg63

Decomposition

ZrGe2 Ge3Ru2 ZrGeRu

Computed at

2018-12-31 13:09:08

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: agm002278490).

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 agm002278490
data_agm002278490
_cell_length_a     4.54549
_cell_length_b     4.19150
_cell_length_c     7.97148
_cell_angle_alpha  106.08203
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       145.93266
_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
  Ru1 Ru 0.75000 0.58938 0.38896 1.00000
  Ru2 Ru 0.25000 0.41062 0.61104 1.00000
  Ge1 Ge 0.25000 0.81553 0.45561 1.00000
  Ge2 Ge 0.75000 0.18447 0.54439 1.00000
  Ge3 Ge 0.75000 0.49743 0.07479 1.00000
  Ge4 Ge 0.25000 0.50257 0.92521 1.00000
  Zr1 Zr 0.25000 0.13341 0.18996 1.00000
  Zr2 Zr 0.75000 0.86659 0.81004 1.00000
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