Na2ZnB12(H4O7)4

Alexandria ALEX

Alex-ID: agm006285293 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Na2ZnB12(H4O7)4

Alex-ID

agm006285293

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

585.61

Å³

Cell a

7.0286

Cell b

9.5419

Cell c

9.8499

α angle

108.13

β angle

109.42

γ angle

91.65

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2ZnB12(H4O7)4

2.00 · 3.4%

1.00 · 1.7%

12.00 · 20.3%

16.00 · 27.1%

28.00 · 47.5%

Energy & Stability

Energy above hull

0.0141

eV/atom

Formation energy

-2.2004

eV/atom

Corrected total energy

-404.5347

Raw total energy

-384.8705

Electronic Structure

Indirect band gap

5.4143

Direct band gap

5.4143

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C12D16E28_0_spg2

Decomposition

B(HO)3 NaB5(H2O5)2 Zn6B3HO11 H2O

Computed at

2024-08-25 00:11:53.030136

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: agm006285293).

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 agm006285293
data_agm006285293
_cell_length_a     7.02860
_cell_length_b     9.54189
_cell_length_c     9.84988
_cell_angle_alpha  108.12988
_cell_angle_beta   109.41757
_cell_angle_gamma  91.65194
_cell_volume       585.60521
_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
  Na1 Na 0.50860 0.28688 0.76151 1.00000
  Na2 Na 0.49140 0.71312 0.23849 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  B1 B 0.29457 0.15453 0.38396 1.00000
  B2 B 0.70543 0.84547 0.61604 1.00000
  B3 B 0.96979 0.18500 0.43789 1.00000
  B4 B 0.03021 0.81500 0.56211 1.00000
  B5 B 0.05593 0.34785 0.30407 1.00000
  B6 B 0.94407 0.65215 0.69593 1.00000
  B7 B 0.99199 0.33234 0.03790 1.00000
  B8 B 0.00801 0.66766 0.96210 1.00000
  B9 B 0.32006 0.26134 0.17663 1.00000
  B10 B 0.67994 0.73866 0.82337 1.00000
  B11 B 0.42215 0.01517 0.18533 1.00000
  B12 B 0.57785 0.98483 0.81467 1.00000
  H1 H 0.62098 0.35378 0.27838 1.00000
  H2 H 0.37902 0.64622 0.72162 1.00000
  H3 H 0.59869 0.22220 0.50482 1.00000
  H4 H 0.40131 0.77780 0.49518 1.00000
  H5 H 0.13114 0.56065 0.47450 1.00000
  H6 H 0.86886 0.43935 0.52550 1.00000
  H7 H 0.54046 0.88888 0.03772 1.00000
  H8 H 0.45954 0.11112 0.96228 1.00000
  H9 H 0.93428 0.32570 0.82718 1.00000
  H10 H 0.06572 0.67430 0.17282 1.00000
  H11 H 0.84685 0.05450 0.52363 1.00000
  H12 H 0.15315 0.94550 0.47637 1.00000
  H13 H 0.20240 0.47692 0.83484 1.00000
  H14 H 0.79760 0.52308 0.16516 1.00000
  H15 H 0.24491 0.35204 0.91144 1.00000
  H16 H 0.75509 0.64796 0.08856 1.00000
  O1 O 0.49058 0.38904 0.27566 1.00000
  O2 O 0.50942 0.61096 0.72434 1.00000
  O3 O 0.47077 0.26088 0.51038 1.00000
  O4 O 0.52923 0.73912 0.48962 1.00000
  O5 O 0.18949 0.49135 0.40642 1.00000
  O6 O 0.81051 0.50865 0.59358 1.00000
  O7 O 0.92330 0.35921 0.15774 1.00000
  O8 O 0.07670 0.64079 0.84226 1.00000
  O9 O 0.18355 0.29780 0.04910 1.00000
  O10 O 0.81645 0.70220 0.95090 1.00000
  O11 O 0.19644 0.23662 0.27065 1.00000
  O12 O 0.80356 0.76338 0.72935 1.00000
  O13 O 0.13926 0.11625 0.44121 1.00000
  O14 O 0.86074 0.88375 0.55879 1.00000
  O15 O 0.93082 0.30058 0.37945 1.00000
  O16 O 0.06918 0.69942 0.62055 1.00000
  O17 O 0.40495 0.12767 0.12240 1.00000
  O18 O 0.59505 0.87233 0.87760 1.00000
  O19 O 0.35836 0.02212 0.30380 1.00000
  O20 O 0.64164 0.97788 0.69620 1.00000
  O21 O 0.50445 0.89167 0.12800 1.00000
  O22 O 0.49555 0.10833 0.87200 1.00000
  O23 O 0.86394 0.34329 0.90069 1.00000
  O24 O 0.13606 0.65671 0.09931 1.00000
  O25 O 0.82897 0.14506 0.49355 1.00000
  O26 O 0.17103 0.85494 0.50645 1.00000
  O27 O 0.23601 0.37466 0.81813 1.00000
  O28 O 0.76399 0.62534 0.18187 1.00000

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