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Zr2Ge2Rh

Alexandria ALEX

Alex-ID: agm003404208 · Space group: Immm (#71)

Basic Information

Formula
Zr2Ge2Rh
Alex-ID
agm003404208
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
89.70
ų
Cell a
3.8658
Å
Cell b
5.3631
Å
Cell c
5.3631
Å
α angle
62.87
°
β angle
68.88
°
γ angle
68.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Ge2Rh
Zr
2.00 · 40.0%
Ge
2.00 · 40.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-0.8171
eV/atom
Corrected total energy
-37.7680
eV
Raw total energy
-37.7680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

ZrGe ZrGeRh

Computed at

2022-02-10 16:01:56.779435

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: agm003404208).

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 agm003404208
data_agm003404208
_cell_length_a     3.86579
_cell_length_b     5.36315
_cell_length_c     5.36315
_cell_angle_alpha  62.86913
_cell_angle_beta   68.87506
_cell_angle_gamma  68.87506
_cell_volume       89.69672
_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 0.79223 0.70777 0.70777 1.00000
  Zr2 Zr 0.20777 0.29223 0.29223 1.00000
  Ge1 Ge 0.50000 0.72622 0.27378 1.00000
  Ge2 Ge 0.50000 0.27378 0.72622 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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