Navigation

HEAS Data Platform · Materials Science Database

CsSrGa3Ge5O16

Alexandria ALEX

Alex-ID: agm010682201 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CsSrGa3Ge5O16
Alex-ID
agm010682201
Elements
5
Sites
26
Space group
P1 (#1)
Crystal system
triclinic
Volume
431.48
ų
Cell a
7.6057
Å
Cell b
8.2508
Å
Cell c
8.2850
Å
α angle
112.43
°
β angle
102.66
°
γ angle
105.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSrGa3Ge5O16
Cs
1.00 · 3.8%
Sr
1.00 · 3.8%
Ga
3.00 · 11.5%
Ge
5.00 · 19.2%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0442
eV/atom
Formation energy
-2.2877
eV/atom
Corrected total energy
-173.5333
eV
Raw total energy
-162.2966
eV

Electronic Structure

Indirect band gap
2.9914
eV
Direct band gap
2.9914
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1826
μB

Additional Information

Prototype ID

ABC3D5E16_1_spg1

Decomposition

SrGa2(GeO4)2 CsGaGe3O8

Computed at

2024-12-24 19:50:49.906676

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: agm010682201).

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 agm010682201
data_agm010682201
_cell_length_a     7.60574
_cell_length_b     8.25084
_cell_length_c     8.28498
_cell_angle_alpha  112.42886
_cell_angle_beta   102.65600
_cell_angle_gamma  105.63373
_cell_volume       431.48067
_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 0.85024 0.69790 0.70569 1.00000
  Sr1 Sr 0.14638 0.24455 0.28870 1.00000
  Ga1 Ga 0.66414 0.17291 0.39710 1.00000
  Ga2 Ga 0.23227 0.82395 0.19858 1.00000
  Ga3 Ga 0.21676 0.19234 0.84496 1.00000
  Ge1 Ge 0.77516 0.18892 0.80656 1.00000
  Ge2 Ge 0.77733 0.80558 0.16434 1.00000
  Ge3 Ge 0.64405 0.41274 0.16944 1.00000
  Ge4 Ge 0.34074 0.57814 0.82389 1.00000
  Ge5 Ge 0.33677 0.82552 0.59667 1.00000
  O1 O 0.99283 0.16868 0.91312 1.00000
  O2 O 0.00426 0.86598 0.13638 1.00000
  O3 O 0.72715 0.35750 0.98093 1.00000
  O4 O 0.80425 0.03963 0.29430 1.00000
  O5 O 0.76435 0.37169 0.34451 1.00000
  O6 O 0.78870 0.28192 0.65196 1.00000
  O7 O 0.72529 0.66776 0.28003 1.00000
  O8 O 0.39684 0.08033 0.31853 1.00000
  O9 O 0.38623 0.30996 0.09589 1.00000
  O10 O 0.59953 0.69133 0.93488 1.00000
  O11 O 0.59581 0.95167 0.70342 1.00000
  O12 O 0.26133 0.32828 0.71513 1.00000
  O13 O 0.25236 0.71234 0.35152 1.00000
  O14 O 0.29122 0.60719 0.61613 1.00000
  O15 O 0.20862 0.95225 0.70434 1.00000
  O16 O 0.21737 0.67090 0.96300 1.00000
Get direct link