Ca2Al2Si6Sn(H3O11)2

Alexandria ALEX

Alex-ID: agm005239002 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Ca2Al2Si6Sn(H3O11)2

Alex-ID

agm005239002

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

947.21

Å³

Cell a

7.8904

Cell b

7.7843

Cell c

16.2633

α angle

90.00

β angle

108.51

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca2Al2Si6Sn(H3O11)2

4.00 · 5.1%

12.00 · 15.4%

2.00 · 2.6%

12.00 · 15.4%

44.00 · 56.4%

Energy & Stability

Energy above hull

0.3787

eV/atom

Formation energy

-2.4431

eV/atom

Corrected total energy

-543.6733

Raw total energy

-512.7726

Electronic Structure

Indirect band gap

3.3221

Direct band gap

3.3240

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D6E6F22_0_spg14

Decomposition

Ca2Al2Si6Sn(H3O11)2

Computed at

2024-10-05 08:46:30

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: agm005239002).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005239002
data_agm005239002
_cell_length_a     7.89035
_cell_length_b     7.78434
_cell_length_c     16.26331
_cell_angle_alpha  90.00000
_cell_angle_beta   108.51431
_cell_angle_gamma  90.00000
_cell_volume       947.21205
_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
  Ca1 Ca 0.51250 0.30772 0.20281 1.00000
  Ca2 Ca 0.48750 0.69228 0.79720 1.00000
  Ca3 Ca 0.48750 0.80772 0.29720 1.00000
  Ca4 Ca 0.51250 0.19228 0.70280 1.00000
  Al1 Al 0.16408 0.50801 0.25611 1.00000
  Al2 Al 0.83592 0.49199 0.74389 1.00000
  Al3 Al 0.83592 0.00801 0.24389 1.00000
  Al4 Al 0.16408 0.99199 0.75611 1.00000
  Si1 Si 0.74094 0.16286 0.05460 1.00000
  Si2 Si 0.25906 0.83714 0.94540 1.00000
  Si3 Si 0.25906 0.66286 0.44540 1.00000
  Si4 Si 0.74094 0.33714 0.55460 1.00000
  Si5 Si 0.18932 0.21177 0.99947 1.00000
  Si6 Si 0.81068 0.78823 0.00053 1.00000
  Si7 Si 0.81068 0.71177 0.50053 1.00000
  Si8 Si 0.18932 0.28823 0.49947 1.00000
  Si9 Si 0.14213 0.12679 0.32370 1.00000
  Si10 Si 0.85787 0.87321 0.67630 1.00000
  Si11 Si 0.85787 0.62679 0.17630 1.00000
  Si12 Si 0.14213 0.37321 0.82370 1.00000
  Sn1 Sn 0.50000 0.00000 0.50000 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  H1 H 0.61404 0.44848 0.37808 1.00000
  H2 H 0.38596 0.55152 0.62192 1.00000
  H3 H 0.38596 0.94848 0.12192 1.00000
  H4 H 0.61404 0.05152 0.87808 1.00000
  H5 H 0.26371 0.59733 0.13570 1.00000
  H6 H 0.73629 0.40267 0.86430 1.00000
  H7 H 0.73629 0.09733 0.36430 1.00000
  H8 H 0.26371 0.90267 0.63570 1.00000
  H9 H 0.23273 0.02879 0.14910 1.00000
  H10 H 0.76727 0.97121 0.85090 1.00000
  H11 H 0.76727 0.52879 0.35090 1.00000
  H12 H 0.23273 0.47121 0.64910 1.00000
  O1 O 0.21383 0.28694 0.27559 1.00000
  O2 O 0.78617 0.71306 0.72441 1.00000
  O3 O 0.78617 0.78694 0.22441 1.00000
  O4 O 0.21383 0.21306 0.77559 1.00000
  O5 O 0.31443 0.57510 0.19764 1.00000
  O6 O 0.68557 0.42490 0.80236 1.00000
  O7 O 0.68557 0.07510 0.30236 1.00000
  O8 O 0.31443 0.92490 0.69764 1.00000
  O9 O 0.27605 0.02422 0.99344 1.00000
  O10 O 0.72395 0.97578 0.00656 1.00000
  O11 O 0.72395 0.52422 0.50656 1.00000
  O12 O 0.27605 0.47578 0.49344 1.00000
  O13 O 0.07573 0.21771 0.40435 1.00000
  O14 O 0.92427 0.78229 0.59565 1.00000
  O15 O 0.92427 0.71771 0.09565 1.00000
  O16 O 0.07573 0.28229 0.90435 1.00000
  O17 O 0.31977 0.00330 0.37104 1.00000
  O18 O 0.68023 0.99670 0.62896 1.00000
  O19 O 0.68023 0.50330 0.12896 1.00000
  O20 O 0.31977 0.49670 0.87104 1.00000
  O21 O 0.33572 0.34964 0.05492 1.00000
  O22 O 0.66428 0.65036 0.94508 1.00000
  O23 O 0.66428 0.84964 0.44508 1.00000
  O24 O 0.33572 0.15036 0.55492 1.00000
  O25 O 0.35936 0.99202 0.17341 1.00000
  O26 O 0.64064 0.00798 0.82659 1.00000
  O27 O 0.64064 0.49202 0.32659 1.00000
  O28 O 0.35936 0.50798 0.67341 1.00000
  O29 O 0.71382 0.13109 0.14853 1.00000
  O30 O 0.28618 0.86891 0.85147 1.00000
  O31 O 0.28618 0.63109 0.35147 1.00000
  O32 O 0.71382 0.36891 0.64853 1.00000
  O33 O 0.39784 0.72483 0.02078 1.00000
  O34 O 0.60216 0.27517 0.97922 1.00000
  O35 O 0.60216 0.22483 0.47922 1.00000
  O36 O 0.39784 0.77517 0.52078 1.00000
  O37 O 0.93933 0.26816 0.07153 1.00000
  O38 O 0.06067 0.73184 0.92847 1.00000
  O39 O 0.06067 0.76816 0.42847 1.00000
  O40 O 0.93933 0.23184 0.57153 1.00000
  O41 O 0.06860 0.13902 0.06183 1.00000
  O42 O 0.93140 0.86098 0.93817 1.00000
  O43 O 0.93140 0.63902 0.43817 1.00000
  O44 O 0.06860 0.36098 0.56183 1.00000

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