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K2CaS2O9

Alexandria ALEX

Alex-ID: agm005245015 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
K2CaS2O9
Alex-ID
agm005245015
Elements
4
Sites
28
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
439.32
ų
Cell a
7.2175
Å
Cell b
6.2611
Å
Cell c
10.0421
Å
α angle
75.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CaS2O9
K
4.00 · 14.3%
Ca
2.00 · 7.1%
S
4.00 · 14.3%
O
18.00 · 64.3%

Energy & Stability

Energy above hull
0.1875
eV/atom
Formation energy
-2.2326
eV/atom
Corrected total energy
-176.6835
eV
Raw total energy
-161.3885
eV

Electronic Structure

Indirect band gap
0.6983
eV
Direct band gap
0.7327
eV
DOS at Fermi level
-0.6956
Total magnetisation
4.3064
μB

Additional Information

Prototype ID

AB2C2D9_49_spg4

Decomposition

K2S2O7 K2Ca2(SO4)3 KO12 K2SO4

Computed at

2023-05-12 08:17:56.986746

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: agm005245015).

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 agm005245015
data_agm005245015
_cell_length_a     7.21755
_cell_length_b     6.26113
_cell_length_c     10.04215
_cell_angle_alpha  75.48675
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       439.32347
_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
  K1 K 0.50807 0.71425 0.66792 1.00000
  K2 K 0.00807 0.28575 0.33208 1.00000
  K3 K 0.99740 0.66051 0.65708 1.00000
  K4 K 0.49740 0.33949 0.34292 1.00000
  Ca1 Ca 0.26530 0.15409 0.96247 1.00000
  Ca2 Ca 0.76530 0.84591 0.03753 1.00000
  S1 S 0.26410 0.64737 0.99623 1.00000
  S2 S 0.76410 0.35263 0.00377 1.00000
  S3 S 0.23858 0.20006 0.64268 1.00000
  S4 S 0.73858 0.79994 0.35732 1.00000
  O1 O 0.43173 0.79024 0.98532 1.00000
  O2 O 0.93173 0.20976 0.01468 1.00000
  O3 O 0.25501 0.55119 0.87425 1.00000
  O4 O 0.75501 0.44881 0.12575 1.00000
  O5 O 0.40845 0.17010 0.73044 1.00000
  O6 O 0.90845 0.82990 0.26956 1.00000
  O7 O 0.24328 0.41958 0.54089 1.00000
  O8 O 0.74328 0.58042 0.45911 1.00000
  O9 O 0.10128 0.79499 0.99727 1.00000
  O10 O 0.60128 0.20501 0.00273 1.00000
  O11 O 0.76590 0.53779 0.87783 1.00000
  O12 O 0.26590 0.46221 0.12217 1.00000
  O13 O 0.07694 0.19744 0.74016 1.00000
  O14 O 0.57694 0.80256 0.25984 1.00000
  O15 O 0.22074 0.02307 0.56937 1.00000
  O16 O 0.72074 0.97693 0.43063 1.00000
  O17 O 0.82122 0.96138 0.78368 1.00000
  O18 O 0.32122 0.03862 0.21632 1.00000
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