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Cs3Ge4Pd

Alexandria ALEX

Alex-ID: agm006089149 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Cs3Ge4Pd
Alex-ID
agm006089149
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
590.07
ų
Cell a
5.7860
Å
Cell b
7.4568
Å
Cell c
13.6764
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Ge4Pd
Cs
6.00 · 37.5%
Ge
8.00 · 50.0%
Pd
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.2457
eV/atom
Corrected total energy
-56.3942
eV
Raw total energy
-56.3942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_112_spg59

Decomposition

GePd CsGe

Computed at

2023-09-25 23:51:23.335429

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: agm006089149).

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 agm006089149
data_agm006089149
_cell_length_a     5.78595
_cell_length_b     7.45684
_cell_length_c     13.67643
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       590.06907
_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 0.57118 0.00000 0.00000 1.00000
  Cs2 Cs 0.42882 0.50000 0.50000 1.00000
  Cs3 Cs 0.84748 0.50000 0.73101 1.00000
  Cs4 Cs 0.84748 0.50000 0.26899 1.00000
  Cs5 Cs 0.15252 0.00000 0.76899 1.00000
  Cs6 Cs 0.15252 0.00000 0.23101 1.00000
  Ge1 Ge 0.34443 0.50000 0.89159 1.00000
  Ge2 Ge 0.34443 0.50000 0.10841 1.00000
  Ge3 Ge 0.06772 0.31268 0.00000 1.00000
  Ge4 Ge 0.06772 0.68732 0.00000 1.00000
  Ge5 Ge 0.93228 0.81268 0.50000 1.00000
  Ge6 Ge 0.93228 0.18732 0.50000 1.00000
  Ge7 Ge 0.65557 0.00000 0.39159 1.00000
  Ge8 Ge 0.65557 0.00000 0.60841 1.00000
  Pd1 Pd 0.69528 0.50000 0.00000 1.00000
  Pd2 Pd 0.30472 0.00000 0.50000 1.00000
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