CsSrAl3Ge5O16

Alexandria ALEX

Alex-ID: agm010682292 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

CsSrAl3Ge5O16

Alex-ID

agm010682292

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

419.80

Å³

Cell a

7.5227

Cell b

8.1963

Cell c

8.2003

α angle

112.04

β angle

101.66

γ angle

106.93

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsSrAl3Ge5O16

1.00 · 3.8%

3.00 · 11.5%

5.00 · 19.2%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0352

eV/atom

Formation energy

-2.6358

eV/atom

Corrected total energy

-184.7324

Raw total energy

-173.4957

Electronic Structure

Indirect band gap

3.3519

Direct band gap

3.3628

DOS at Fermi level

0.0000

Total magnetisation

0.0465

μB

Additional Information

Prototype ID

ABC3D5E16_1_spg1

Decomposition

CsAlGe3O8 SrAl2(GeO4)2

Computed at

2025-01-23 01:40:23

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: agm010682292).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010682292
data_agm010682292
_cell_length_a     7.52266
_cell_length_b     8.19633
_cell_length_c     8.20029
_cell_angle_alpha  112.04474
_cell_angle_beta   101.65636
_cell_angle_gamma  106.92881
_cell_volume       419.79955
_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 0.15106 0.29500 0.29390 1.00000
  Sr1 Sr 0.90306 0.67544 0.75803 1.00000
  Al1 Al 0.36814 0.59601 0.83186 1.00000
  Al2 Al 0.76928 0.80603 0.15030 1.00000
  Al3 Al 0.78020 0.19160 0.80906 1.00000
  Ge1 Ge 0.21248 0.18331 0.82332 1.00000
  Ge2 Ge 0.23141 0.82128 0.20231 1.00000
  Ge3 Ge 0.32548 0.82867 0.59791 1.00000
  Ge4 Ge 0.67078 0.17969 0.41053 1.00000
  Ge5 Ge 0.65009 0.41321 0.16248 1.00000
  O1 O 0.98737 0.13648 0.86087 1.00000
  O2 O 0.00703 0.84219 0.12616 1.00000
  O3 O 0.16272 0.93916 0.66889 1.00000
  O4 O 0.24795 0.68522 0.98929 1.00000
  O5 O 0.25207 0.63545 0.64793 1.00000
  O6 O 0.28139 0.34227 0.73367 1.00000
  O7 O 0.23459 0.70741 0.34694 1.00000
  O8 O 0.62714 0.70078 0.91006 1.00000
  O9 O 0.57445 0.97143 0.69008 1.00000
  O10 O 0.40901 0.06431 0.33951 1.00000
  O11 O 0.39467 0.24947 0.04144 1.00000
  O12 O 0.78407 0.30462 0.65855 1.00000
  O13 O 0.68874 0.65400 0.24955 1.00000
  O14 O 0.71822 0.39207 0.37696 1.00000
  O15 O 0.79369 0.35163 0.02916 1.00000
  O16 O 0.77490 0.03324 0.29121 1.00000

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