K2Ca2Mg(S2O9)2

Alexandria ALEX

Alex-ID: agm005265461 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K2Ca2Mg(S2O9)2

Alex-ID

agm005265461

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

397.21

Å³

Cell a

6.7479

Cell b

7.0926

Cell c

10.0299

α angle

106.65

β angle

113.04

γ angle

101.08

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2Ca2Mg(S2O9)2

2.00 · 7.4%

1.00 · 3.7%

4.00 · 14.8%

18.00 · 66.7%

Energy & Stability

Energy above hull

0.1891

eV/atom

Formation energy

-2.2723

eV/atom

Corrected total energy

-174.9131

Raw total energy

-159.6180

Electronic Structure

Indirect band gap

0.6928

Direct band gap

0.7170

DOS at Fermi level

-0.5670

Total magnetisation

4.2279

μB

Additional Information

Prototype ID

AB2C2D4E18_4_spg2

Decomposition

K2Ca2(SO4)3 K2Mg2(SO4)3 K2S2O7 KO12 CaSO4

Computed at

2023-05-11 12:08:57.742679

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: agm005265461).

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 agm005265461
data_agm005265461
_cell_length_a     6.74788
_cell_length_b     7.09256
_cell_length_c     10.02993
_cell_angle_alpha  106.64696
_cell_angle_beta   113.04247
_cell_angle_gamma  101.07771
_cell_volume       397.21433
_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 0.19330 0.52938 0.37089 1.00000
  K2 K 0.80670 0.47062 0.62911 1.00000
  Ca1 Ca 0.69214 0.89897 0.27700 1.00000
  Ca2 Ca 0.30786 0.10103 0.72300 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  S1 S 0.44645 0.68358 0.83811 1.00000
  S2 S 0.55355 0.31642 0.16189 1.00000
  S3 S 0.78158 0.99127 0.65268 1.00000
  S4 S 0.21842 0.00873 0.34732 1.00000
  O1 O 0.35437 0.45333 0.77645 1.00000
  O2 O 0.64563 0.54667 0.22355 1.00000
  O3 O 0.29286 0.75525 0.72619 1.00000
  O4 O 0.70714 0.24475 0.27381 1.00000
  O5 O 0.68419 0.75651 0.86244 1.00000
  O6 O 0.31581 0.24349 0.13756 1.00000
  O7 O 0.46058 0.78025 0.99858 1.00000
  O8 O 0.53942 0.21975 0.00142 1.00000
  O9 O 0.87220 0.09010 0.56434 1.00000
  O10 O 0.12780 0.90990 0.43566 1.00000
  O11 O 0.64349 0.76967 0.55224 1.00000
  O12 O 0.35651 0.23033 0.44776 1.00000
  O13 O 0.99622 0.01145 0.79388 1.00000
  O14 O 0.00378 0.98855 0.20612 1.00000
  O15 O 0.65566 0.11262 0.71124 1.00000
  O16 O 0.34434 0.88738 0.28876 1.00000
  O17 O 0.89848 0.26381 0.06029 1.00000
  O18 O 0.10152 0.73619 0.93971 1.00000

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