LiZnH8(SeO6)2

Alexandria ALEX

Alex-ID: agm006325557 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula

LiZnH8(SeO6)2

Alex-ID

agm006325557

Elements

Sites

Space group

Pc (#7)

Crystal system

monoclinic

Volume

591.81

Å³

Cell a

5.8389

Cell b

9.6979

Cell c

10.9284

α angle

90.00

β angle

106.99

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiZnH8(SeO6)2

2.00 · 4.2%

16.00 · 33.3%

4.00 · 8.3%

24.00 · 50.0%

Energy & Stability

Energy above hull

0.0668

eV/atom

Formation energy

-1.3366

eV/atom

Corrected total energy

-255.3362

Raw total energy

-238.4812

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0135

DOS at Fermi level

29.1841

Total magnetisation

2.3889

μB

Additional Information

Prototype ID

ABC2D8E12_6_spg7

Decomposition

ZnH2SeO5 H10SeO8 H18SeO12 LiO8 Li2SeO4

Computed at

2025-04-04 00:33:39.131438

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: agm006325557).

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 agm006325557
data_agm006325557
_cell_length_a     5.83894
_cell_length_b     9.69795
_cell_length_c     10.92838
_cell_angle_alpha  90.00000
_cell_angle_beta   106.99364
_cell_angle_gamma  90.00000
_cell_volume       591.80801
_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
  Li1 Li 0.87556 0.76290 0.63965 1.00000
  Li2 Li 0.87556 0.23710 0.13965 1.00000
  Zn1 Zn 0.00465 0.76298 0.99070 1.00000
  Zn2 Zn 0.00465 0.23702 0.49070 1.00000
  H1 H 0.91114 0.01957 0.94545 1.00000
  H2 H 0.20411 0.63960 0.83028 1.00000
  H3 H 0.23914 0.80321 0.81470 1.00000
  H4 H 0.67262 0.93847 0.85790 1.00000
  H5 H 0.35553 0.36788 0.66404 1.00000
  H6 H 0.82654 0.27682 0.69693 1.00000
  H7 H 0.66823 0.16670 0.60587 1.00000
  H8 H 0.27021 0.44971 0.53128 1.00000
  H9 H 0.91114 0.98043 0.44545 1.00000
  H10 H 0.20411 0.36040 0.33028 1.00000
  H11 H 0.23914 0.19679 0.31470 1.00000
  H12 H 0.67262 0.06153 0.35790 1.00000
  H13 H 0.35553 0.63212 0.16404 1.00000
  H14 H 0.82654 0.72318 0.19693 1.00000
  H15 H 0.66823 0.83330 0.10587 1.00000
  H16 H 0.27021 0.55029 0.03128 1.00000
  Se1 Se 0.62331 0.46945 0.90737 1.00000
  Se2 Se 0.34467 0.94077 0.61910 1.00000
  Se3 Se 0.62331 0.53055 0.40737 1.00000
  Se4 Se 0.34467 0.05923 0.11910 1.00000
  O1 O 0.72518 0.62672 0.88135 1.00000
  O2 O 0.78386 0.41125 0.04884 1.00000
  O3 O 0.85105 0.93343 0.89684 1.00000
  O4 O 0.33478 0.48769 0.90215 1.00000
  O5 O 0.11880 0.72995 0.81723 1.00000
  O6 O 0.39260 0.93451 0.77825 1.00000
  O7 O 0.63273 0.36790 0.78490 1.00000
  O8 O 0.83167 0.20563 0.63346 1.00000
  O9 O 0.56792 0.86666 0.57709 1.00000
  O10 O 0.21175 0.39045 0.59120 1.00000
  O11 O 0.08246 0.86464 0.54899 1.00000
  O12 O 0.34010 0.10699 0.57075 1.00000
  O13 O 0.72518 0.37328 0.38135 1.00000
  O14 O 0.78386 0.58875 0.54884 1.00000
  O15 O 0.85105 0.06657 0.39684 1.00000
  O16 O 0.33478 0.51231 0.40215 1.00000
  O17 O 0.11880 0.27005 0.31723 1.00000
  O18 O 0.39260 0.06549 0.27825 1.00000
  O19 O 0.63273 0.63210 0.28490 1.00000
  O20 O 0.83167 0.79437 0.13346 1.00000
  O21 O 0.56792 0.13334 0.07709 1.00000
  O22 O 0.21175 0.60955 0.09120 1.00000
  O23 O 0.08246 0.13536 0.04899 1.00000
  O24 O 0.34010 0.89301 0.07075 1.00000

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