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Zr(Re2Ge)2

Alexandria ALEX

Alex-ID: agm002277451 · Space group: Cmmm (#65)

Basic Information

Formula
Zr(Re2Ge)2
Alex-ID
agm002277451
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
117.66
ų
Cell a
4.0017
Å
Cell b
4.0612
Å
Cell c
7.5194
Å
α angle
105.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(Re2Ge)2
Re
4.00 · 57.1%
Ge
2.00 · 28.6%
Zr
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1033
eV/atom
Formation energy
-0.1546
eV/atom
Corrected total energy
-68.6572
eV
Raw total energy
-68.6571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
4.7188
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_971_spg65

Decomposition

ZrGe2 Re

Computed at

2023-03-25 18:57:51.533728

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: agm002277451).

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 agm002277451
data_agm002277451
_cell_length_a     4.00170
_cell_length_b     4.06116
_cell_length_c     7.51945
_cell_angle_alpha  105.67853
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       117.65597
_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
  Re1 Re 0.50000 0.81373 0.62587 1.00000
  Re2 Re 0.00000 0.69382 0.38779 1.00000
  Re3 Re 0.50000 0.18627 0.37413 1.00000
  Re4 Re 0.00000 0.30618 0.61221 1.00000
  Ge1 Ge 0.50000 0.58194 0.16525 1.00000
  Ge2 Ge 0.50000 0.41806 0.83475 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
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