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Yb2Zn5Ge

Alexandria ALEX

Alex-ID: agm078302483 · Space group: Cmcm (#63)

Basic Information

Formula
Yb2Zn5Ge
Alex-ID
agm078302483
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
307.56
ų
Cell a
8.2362
Å
Cell b
8.2362
Å
Cell c
8.8668
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb2Zn5Ge
Yb
4.00 · 25.0%
Zn
10.00 · 62.5%
Ge
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.3691
eV/atom
Corrected total energy
-34.0267
eV
Raw total energy
-34.0267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
54.7723
Total magnetisation
0.6219
μB

Additional Information

Prototype ID

AB2C5_1261_spg63

Decomposition

Yb3Zn11 Yb2Zn17 YbZnGe

Computed at

2025-03-24 15:04:06

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: agm078302483).

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 agm078302483
data_agm078302483
_cell_length_a     8.23621
_cell_length_b     8.23621
_cell_length_c     8.86682
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.24677
_cell_volume       307.56298
_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
  Yb1 Yb 0.00000 0.00000 0.50000 1.00000
  Yb2 Yb 0.00000 0.00000 0.00000 1.00000
  Yb3 Yb 0.80453 0.19547 0.75000 1.00000
  Yb4 Yb 0.19547 0.80453 0.25000 1.00000
  Zn1 Zn 0.81139 0.18861 0.10826 1.00000
  Zn2 Zn 0.18861 0.81139 0.89174 1.00000
  Zn3 Zn 0.18861 0.81139 0.60826 1.00000
  Zn4 Zn 0.81139 0.18861 0.39174 1.00000
  Zn5 Zn 0.65021 0.34979 0.02334 1.00000
  Zn6 Zn 0.34979 0.65021 0.97666 1.00000
  Zn7 Zn 0.34979 0.65021 0.52334 1.00000
  Zn8 Zn 0.65021 0.34979 0.47666 1.00000
  Zn9 Zn 0.60359 0.39641 0.75000 1.00000
  Zn10 Zn 0.39641 0.60359 0.25000 1.00000
  Ge1 Ge 0.55269 0.44731 0.25000 1.00000
  Ge2 Ge 0.44731 0.55269 0.75000 1.00000
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