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CsGaH8(SO6)2

Alexandria ALEX

Alex-ID: agm006325276 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
CsGaH8(SO6)2
Alex-ID
agm006325276
Elements
5
Sites
96
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,077.90
ų
Cell a
9.0253
Å
Cell b
11.1065
Å
Cell c
10.9459
Å
α angle
90.00
°
β angle
100.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGaH8(SO6)2
Cs
4.00 · 4.2%
Ga
4.00 · 4.2%
H
32.00 · 33.3%
S
8.00 · 8.3%
O
48.00 · 50.0%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
-1.7663
eV/atom
Corrected total energy
-559.7900
eV
Raw total energy
-520.7724
eV

Electronic Structure

Indirect band gap
4.3319
eV
Direct band gap
4.3424
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8E12_4_spg4

Decomposition

CsHSO4 CsGa(SO4)2 GaH11SO10

Computed at

2025-02-04 00:02:43

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: agm006325276).

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 agm006325276
data_agm006325276
_cell_length_a     9.02531
_cell_length_b     11.10652
_cell_length_c     10.94588
_cell_angle_alpha  90.00000
_cell_angle_beta   100.76463
_cell_angle_gamma  90.00000
_cell_volume       1077.90481
_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 0.02503 0.75813 0.69552 1.00000
  Cs2 Cs 0.47497 0.25813 0.30448 1.00000
  Cs3 Cs 0.97497 0.24187 0.30448 1.00000
  Cs4 Cs 0.52503 0.74187 0.69552 1.00000
  Ga1 Ga 0.90481 0.63368 0.30904 1.00000
  Ga2 Ga 0.59519 0.13368 0.69096 1.00000
  Ga3 Ga 0.09519 0.36632 0.69096 1.00000
  Ga4 Ga 0.40481 0.86632 0.30904 1.00000
  H1 H 0.97789 0.08327 0.06636 1.00000
  H2 H 0.52211 0.58327 0.93364 1.00000
  H3 H 0.69077 0.49522 0.17460 1.00000
  H4 H 0.80923 0.99522 0.82540 1.00000
  H5 H 0.20245 0.32497 0.06357 1.00000
  H6 H 0.29755 0.82497 0.93643 1.00000
  H7 H 0.84293 0.50188 0.11937 1.00000
  H8 H 0.65707 0.00188 0.88063 1.00000
  H9 H 0.47789 0.41673 0.06636 1.00000
  H10 H 0.02211 0.91673 0.93364 1.00000
  H11 H 0.59732 0.69603 0.39574 1.00000
  H12 H 0.90268 0.19603 0.60426 1.00000
  H13 H 0.43468 0.53264 0.13388 1.00000
  H14 H 0.06532 0.03264 0.86612 1.00000
  H15 H 0.09732 0.80397 0.39574 1.00000
  H16 H 0.40268 0.30397 0.60426 1.00000
  H17 H 0.18465 0.44066 0.13927 1.00000
  H18 H 0.31535 0.94066 0.86073 1.00000
  H19 H 0.15707 0.49812 0.88063 1.00000
  H20 H 0.34293 0.99812 0.11937 1.00000
  H21 H 0.93019 0.85785 0.39447 1.00000
  H22 H 0.56981 0.35785 0.60553 1.00000
  H23 H 0.19077 0.00478 0.17460 1.00000
  H24 H 0.30923 0.50478 0.82540 1.00000
  H25 H 0.43019 0.64215 0.39447 1.00000
  H26 H 0.06981 0.14215 0.60553 1.00000
  H27 H 0.81535 0.55934 0.86073 1.00000
  H28 H 0.68465 0.05934 0.13927 1.00000
  H29 H 0.93468 0.96736 0.13388 1.00000
  H30 H 0.56532 0.46736 0.86612 1.00000
  H31 H 0.79755 0.67503 0.93643 1.00000
  H32 H 0.70245 0.17503 0.06357 1.00000
  S1 S 0.14895 0.70521 0.13337 1.00000
  S2 S 0.35105 0.20521 0.86663 1.00000
  S3 S 0.64895 0.79479 0.13337 1.00000
  S4 S 0.85105 0.29479 0.86663 1.00000
  S5 S 0.21313 0.52196 0.47506 1.00000
  S6 S 0.28687 0.02196 0.52494 1.00000
  S7 S 0.71313 0.97804 0.47506 1.00000
  S8 S 0.78687 0.47804 0.52494 1.00000
  O1 O 0.23330 0.59755 0.10769 1.00000
  O2 O 0.26670 0.09755 0.89231 1.00000
  O3 O 0.13188 0.79196 0.03090 1.00000
  O4 O 0.36812 0.29196 0.96910 1.00000
  O5 O 0.01456 0.02815 0.13602 1.00000
  O6 O 0.48544 0.52815 0.86398 1.00000
  O7 O 0.72505 0.73630 0.25482 1.00000
  O8 O 0.77495 0.23630 0.74518 1.00000
  O9 O 0.22422 0.62913 0.55249 1.00000
  O10 O 0.27578 0.12913 0.44751 1.00000
  O11 O 0.77578 0.37087 0.44751 1.00000
  O12 O 0.72422 0.87087 0.55249 1.00000
  O13 O 0.19399 0.50280 0.80217 1.00000
  O14 O 0.30601 0.00280 0.19783 1.00000
  O15 O 0.99269 0.78208 0.40065 1.00000
  O16 O 0.50731 0.28208 0.59935 1.00000
  O17 O 0.51456 0.47185 0.13602 1.00000
  O18 O 0.98544 0.97185 0.86398 1.00000
  O19 O 0.49269 0.71792 0.40065 1.00000
  O20 O 0.00731 0.21792 0.59935 1.00000
  O21 O 0.16813 0.35308 0.13841 1.00000
  O22 O 0.33187 0.85308 0.86159 1.00000
  O23 O 0.20794 0.40759 0.55240 1.00000
  O24 O 0.29206 0.90759 0.44760 1.00000
  O25 O 0.84021 0.99155 0.40919 1.00000
  O26 O 0.65979 0.49155 0.59081 1.00000
  O27 O 0.34021 0.50845 0.40919 1.00000
  O28 O 0.15979 0.00845 0.59081 1.00000
  O29 O 0.22505 0.76370 0.25482 1.00000
  O30 O 0.27495 0.26370 0.74518 1.00000
  O31 O 0.63188 0.70804 0.03090 1.00000
  O32 O 0.86812 0.20804 0.96910 1.00000
  O33 O 0.80601 0.49720 0.19783 1.00000
  O34 O 0.69399 0.99720 0.80217 1.00000
  O35 O 0.83187 0.64692 0.86159 1.00000
  O36 O 0.66813 0.14692 0.13841 1.00000
  O37 O 0.76670 0.40245 0.89231 1.00000
  O38 O 0.73330 0.90245 0.10769 1.00000
  O39 O 0.79206 0.59241 0.44760 1.00000
  O40 O 0.70794 0.09241 0.55240 1.00000
  O41 O 0.99456 0.66960 0.15693 1.00000
  O42 O 0.50544 0.16960 0.84307 1.00000
  O43 O 0.93278 0.47879 0.62146 1.00000
  O44 O 0.56722 0.97879 0.37854 1.00000
  O45 O 0.00544 0.33040 0.84307 1.00000
  O46 O 0.49456 0.83040 0.15693 1.00000
  O47 O 0.06722 0.52121 0.37854 1.00000
  O48 O 0.43278 0.02121 0.62146 1.00000
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