Cs2AlB5(H4O7)2

Alexandria ALEX

Alex-ID: agm006304514 · Space group: C222_1 (#20)

Alexandria Database API

Basic Information

Formula

Cs2AlB5(H4O7)2

Alex-ID

agm006304514

Elements

Sites

Space group

C222_1 (#20)

Crystal system

orthorhombic

Volume

763.85

Å³

Cell a

7.2866

Cell b

7.2866

Cell c

14.4574

α angle

90.00

β angle

90.00

γ angle

95.68

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2AlB5(H4O7)2

4.00 · 6.7%

2.00 · 3.3%

10.00 · 16.7%

16.00 · 26.7%

28.00 · 46.7%

Energy & Stability

Energy above hull

0.0122

eV/atom

Formation energy

-2.2824

eV/atom

Corrected total energy

-405.2992

Raw total energy

-385.6351

Electronic Structure

Indirect band gap

5.1446

Direct band gap

5.1446

DOS at Fermi level

0.0000

Total magnetisation

0.1835

μB

Additional Information

Prototype ID

AB2C5D8E14_0_spg20

Decomposition

Cs2Al2B2O7 AlHO2 Cs2B7H5O14 H2O

Computed at

2024-08-25 00:11:38.190533

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: agm006304514).

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 agm006304514
data_agm006304514
_cell_length_a     7.28663
_cell_length_b     7.28663
_cell_length_c     14.45743
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  95.67733
_cell_volume       763.85248
_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 0.63075 0.09797 0.65140 1.00000
  Cs2 Cs 0.09797 0.63075 0.34860 1.00000
  Cs3 Cs 0.36925 0.90203 0.15140 1.00000
  Cs4 Cs 0.90203 0.36925 0.84860 1.00000
  Al1 Al 0.35627 0.35627 0.00000 1.00000
  Al2 Al 0.64373 0.64373 0.50000 1.00000
  B1 B 0.20101 0.79899 0.75000 1.00000
  B2 B 0.79899 0.20101 0.25000 1.00000
  B3 B 0.29571 0.71649 0.91057 1.00000
  B4 B 0.71649 0.29571 0.08943 1.00000
  B5 B 0.70429 0.28351 0.41057 1.00000
  B6 B 0.28351 0.70429 0.58943 1.00000
  B7 B 0.28280 0.04238 0.87357 1.00000
  B8 B 0.04238 0.28280 0.12643 1.00000
  B9 B 0.71720 0.95762 0.37357 1.00000
  B10 B 0.95762 0.71720 0.62643 1.00000
  H1 H 0.54636 0.57754 0.71739 1.00000
  H2 H 0.57754 0.54636 0.28261 1.00000
  H3 H 0.45364 0.42246 0.21739 1.00000
  H4 H 0.42246 0.45364 0.78261 1.00000
  H5 H 0.12482 0.13484 0.70551 1.00000
  H6 H 0.13484 0.12482 0.29449 1.00000
  H7 H 0.87518 0.86516 0.20551 1.00000
  H8 H 0.86516 0.87518 0.79449 1.00000
  H9 H 0.13149 0.22894 0.60813 1.00000
  H10 H 0.22894 0.13149 0.39187 1.00000
  H11 H 0.86851 0.77106 0.10813 1.00000
  H12 H 0.77106 0.86851 0.89187 1.00000
  H13 H 0.41502 0.27761 0.49480 1.00000
  H14 H 0.27761 0.41502 0.50520 1.00000
  H15 H 0.58498 0.72239 0.99480 1.00000
  H16 H 0.72239 0.58498 0.00520 1.00000
  O1 O 0.23323 0.99271 0.78399 1.00000
  O2 O 0.99271 0.23323 0.21601 1.00000
  O3 O 0.76677 0.00729 0.28399 1.00000
  O4 O 0.00729 0.76677 0.71601 1.00000
  O5 O 0.22757 0.66627 0.82504 1.00000
  O6 O 0.66627 0.22757 0.17496 1.00000
  O7 O 0.77243 0.33373 0.32504 1.00000
  O8 O 0.33373 0.77243 0.67496 1.00000
  O9 O 0.32218 0.90337 0.93595 1.00000
  O10 O 0.90337 0.32218 0.06405 1.00000
  O11 O 0.67782 0.09663 0.43595 1.00000
  O12 O 0.09663 0.67782 0.56405 1.00000
  O13 O 0.29347 0.22079 0.90169 1.00000
  O14 O 0.22079 0.29347 0.09831 1.00000
  O15 O 0.70653 0.77921 0.40169 1.00000
  O16 O 0.77921 0.70653 0.59831 1.00000
  O17 O 0.34208 0.59215 0.97467 1.00000
  O18 O 0.59215 0.34208 0.02533 1.00000
  O19 O 0.65792 0.40785 0.47467 1.00000
  O20 O 0.40785 0.65792 0.52533 1.00000
  O21 O 0.54060 0.45940 0.75000 1.00000
  O22 O 0.45940 0.54060 0.25000 1.00000
  O23 O 0.28025 0.28025 0.50000 1.00000
  O24 O 0.71975 0.71975 0.00000 1.00000
  O25 O 0.05463 0.21050 0.66386 1.00000
  O26 O 0.21050 0.05463 0.33614 1.00000
  O27 O 0.94537 0.78950 0.16386 1.00000
  O28 O 0.78950 0.94537 0.83614 1.00000

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