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CsAlGePb

Alexandria ALEX

Alex-ID: agm005215232 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
CsAlGePb
Alex-ID
agm005215232
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
281.16
ų
Cell a
4.3415
Å
Cell b
4.3415
Å
Cell c
14.9168
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAlGePb
Cs
2.00 · 25.0%
Al
2.00 · 25.0%
Ge
2.00 · 25.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0962
eV/atom
Formation energy
-0.0703
eV/atom
Corrected total energy
-26.4178
eV
Raw total energy
-26.4178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
7.2106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1525_spg129

Decomposition

Cs(AlGe)2 Cs4Pb9 CsPb

Computed at

2022-07-10 08:54:19.583776

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: agm005215232).

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 agm005215232
data_agm005215232
_cell_length_a     4.34147
_cell_length_b     4.34147
_cell_length_c     14.91684
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.15783
_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 0.75000 0.75000 0.24104 1.00000
  Cs2 Cs 0.25000 0.25000 0.75896 1.00000
  Al1 Al 0.75000 0.25000 0.00000 1.00000
  Al2 Al 0.25000 0.75000 0.00000 1.00000
  Ge1 Ge 0.75000 0.75000 0.89792 1.00000
  Ge2 Ge 0.25000 0.25000 0.10208 1.00000
  Pb1 Pb 0.25000 0.75000 0.50000 1.00000
  Pb2 Pb 0.75000 0.25000 0.50000 1.00000
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