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Cs2Al2Ge3O10

Alexandria ALEX

Alex-ID: agm009077141 · Space group: Fdd2 (#43)

Basic Information

Formula
Cs2Al2Ge3O10
Alex-ID
agm009077141
Elements
4
Sites
34
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
629.12
ų
Cell a
13.6248
Å
Cell b
10.3900
Å
Cell c
10.0344
Å
α angle
83.67
°
β angle
49.28
°
γ angle
47.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Al2Ge3O10
Cs
4.00 · 11.8%
Al
4.00 · 11.8%
Ge
6.00 · 17.6%
O
20.00 · 58.8%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-2.5955
eV/atom
Corrected total energy
-233.5245
eV
Raw total energy
-219.4787
eV

Electronic Structure

Indirect band gap
3.8685
eV
Direct band gap
3.8685
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

A2B2C3D10_0_spg5

Decomposition

Cs2Al2Ge3O10

Computed at

2024-09-14 05:41:38.585104

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: agm009077141).

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 agm009077141
data_agm009077141
_cell_length_a     13.62485
_cell_length_b     10.39001
_cell_length_c     10.03442
_cell_angle_alpha  83.66570
_cell_angle_beta   49.28138
_cell_angle_gamma  47.05292
_cell_volume       629.11526
_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 0.97005 0.63474 0.11244 1.00000
  Cs2 Cs 0.28276 0.11244 0.63474 1.00000
  Cs3 Cs 0.61526 0.27995 0.96724 1.00000
  Cs4 Cs 0.13756 0.96724 0.27995 1.00000
  Al1 Al 0.56490 0.25170 0.51367 1.00000
  Al2 Al 0.66973 0.51367 0.25170 1.00000
  Al3 Al 0.99830 0.68510 0.58027 1.00000
  Al4 Al 0.73633 0.58027 0.68510 1.00000
  Ge1 Ge 0.99429 0.00571 0.00571 1.00000
  Ge2 Ge 0.24429 0.25571 0.25571 1.00000
  Ge3 Ge 0.57144 0.99977 0.73855 1.00000
  Ge4 Ge 0.69024 0.73855 0.99977 1.00000
  Ge5 Ge 0.25023 0.67856 0.55976 1.00000
  Ge6 Ge 0.51145 0.55976 0.67856 1.00000
  O1 O 0.78458 0.06521 0.22408 1.00000
  O2 O 0.92614 0.22408 0.06521 1.00000
  O3 O 0.18479 0.46542 0.32386 1.00000
  O4 O 0.02592 0.32386 0.46542 1.00000
  O5 O 0.51135 0.13590 0.63063 1.00000
  O6 O 0.72212 0.63063 0.13590 1.00000
  O7 O 0.11410 0.73865 0.52788 1.00000
  O8 O 0.61937 0.52788 0.73865 1.00000
  O9 O 0.62636 0.31226 0.58225 1.00000
  O10 O 0.47913 0.58225 0.31226 1.00000
  O11 O 0.93774 0.62364 0.77087 1.00000
  O12 O 0.66775 0.77087 0.62364 1.00000
  O13 O 0.75098 0.93599 0.69400 1.00000
  O14 O 0.61902 0.69400 0.93599 1.00000
  O15 O 0.31401 0.49902 0.63098 1.00000
  O16 O 0.55600 0.63098 0.49902 1.00000
  O17 O 0.30913 0.19335 0.03158 1.00000
  O18 O 0.46594 0.03158 0.19335 1.00000
  O19 O 0.05665 0.94087 0.78406 1.00000
  O20 O 0.21842 0.78406 0.94087 1.00000
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