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CsYGe

Alexandria ALEX

Alex-ID: agm003067366 · Space group: C2/m (#12)

Basic Information

Formula
CsYGe
Alex-ID
agm003067366
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.55
ų
Cell a
11.3681
Å
Cell b
5.4807
Å
Cell c
5.5250
Å
α angle
77.86
°
β angle
86.40
°
γ angle
63.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsYGe
Cs
2.00 · 33.3%
Y
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4045
eV/atom
Formation energy
-0.1924
eV/atom
Corrected total energy
-25.0284
eV
Raw total energy
-25.0284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
5.6252
Total magnetisation
0.7227
μB

Additional Information

Prototype ID

ABC_1142_spg8

Decomposition

YGe Cs

Computed at

2016-02-07 00:32:36

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: agm003067366).

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 agm003067366
data_agm003067366
_cell_length_a     11.36812
_cell_length_b     5.48074
_cell_length_c     5.52497
_cell_angle_alpha  77.85831
_cell_angle_beta   86.39999
_cell_angle_gamma  63.33655
_cell_volume       300.55240
_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 0.90516 0.03908 0.62506 1.00000
  Cs2 Cs 0.27253 0.19527 0.15217 1.00000
  Y1 Y 0.51623 0.47519 0.67523 1.00000
  Y2 Y 0.66143 0.76031 0.10432 1.00000
  Ge1 Ge 0.58467 0.31559 0.19540 1.00000
  Ge2 Ge 0.59284 0.91995 0.58431 1.00000
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