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Cs2Zn2Ge

Alexandria ALEX

Alex-ID: agm005407096 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2Zn2Ge
Alex-ID
agm005407096
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
174.40
ų
Cell a
12.4750
Å
Cell b
12.4750
Å
Cell c
12.4750
Å
α angle
162.56
°
β angle
162.56
°
γ angle
24.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Zn2Ge
Cs
2.00 · 40.0%
Zn
2.00 · 40.0%
Ge
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3758
eV/atom
Formation energy
0.2795
eV/atom
Corrected total energy
-7.4893
eV
Raw total energy
-7.4893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
3.9632
Total magnetisation
0.4456
μB

Additional Information

Prototype ID

AB2C2_168_spg139

Decomposition

CsZn3 Cs CsGe

Computed at

2023-03-21 05:31:40.705078

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: agm005407096).

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 agm005407096
data_agm005407096
_cell_length_a     12.47501
_cell_length_b     12.47501
_cell_length_c     12.47501
_cell_angle_alpha  162.55671
_cell_angle_beta   162.55671
_cell_angle_gamma  24.76573
_cell_volume       174.40346
_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
  Cs1 Cs 0.60527 0.60527 0.00000 1.00000
  Cs2 Cs 0.39473 0.39473 0.00000 1.00000
  Zn1 Zn 0.75000 0.25000 0.50000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
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