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Cs3CdGe

Alexandria ALEX

Alex-ID: agm003713640 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
Cs3CdGe
Alex-ID
agm003713640
Elements
3
Sites
20
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
1,176.34
ų
Cell a
7.8885
Å
Cell b
8.7105
Å
Cell c
17.6950
Å
α angle
90.00
°
β angle
104.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3CdGe
Cs
12.00 · 60.0%
Cd
4.00 · 20.0%
Ge
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0993
eV/atom
Formation energy
-0.0215
eV/atom
Corrected total energy
-32.8709
eV
Raw total energy
-32.8709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
17.2353
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

ABC3_5833_spg13

Decomposition

Cs2Cd CsGe

Computed at

2022-04-30 03:24:29.552718

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: agm003713640).

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 agm003713640
data_agm003713640
_cell_length_a     7.88846
_cell_length_b     8.71051
_cell_length_c     17.69495
_cell_angle_alpha  90.00000
_cell_angle_beta   104.64934
_cell_angle_gamma  90.00000
_cell_volume       1176.33787
_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 0.46830 0.23252 0.36906 1.00000
  Cs2 Cs 0.46830 0.76748 0.86906 1.00000
  Cs3 Cs 0.28302 0.25239 0.81455 1.00000
  Cs4 Cs 0.08586 0.76749 0.03031 1.00000
  Cs5 Cs 0.28302 0.74761 0.31455 1.00000
  Cs6 Cs 0.53170 0.76748 0.63094 1.00000
  Cs7 Cs 0.91414 0.76749 0.46969 1.00000
  Cs8 Cs 0.71698 0.25239 0.68545 1.00000
  Cs9 Cs 0.91414 0.23251 0.96969 1.00000
  Cs10 Cs 0.71698 0.74761 0.18545 1.00000
  Cs11 Cs 0.53170 0.23252 0.13094 1.00000
  Cs12 Cs 0.08586 0.23251 0.53031 1.00000
  Cd1 Cd 0.08914 0.38897 0.18461 1.00000
  Cd2 Cd 0.08914 0.61103 0.68461 1.00000
  Cd3 Cd 0.91086 0.38897 0.31539 1.00000
  Cd4 Cd 0.91086 0.61103 0.81539 1.00000
  Ge1 Ge 0.98492 0.07835 0.31755 1.00000
  Ge2 Ge 0.01508 0.07835 0.18245 1.00000
  Ge3 Ge 0.98492 0.92165 0.81755 1.00000
  Ge4 Ge 0.01508 0.92165 0.68245 1.00000
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