LiZnIn3(SO4)6

Alexandria ALEX

Alex-ID: agm010696752 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

LiZnIn3(SO4)6

Alex-ID

agm010696752

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

988.02

Å³

Cell a

8.5460

Cell b

9.2376

Cell c

12.5848

α angle

84.00

β angle

89.91

γ angle

89.58

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiZnIn3(SO4)6

2.00 · 2.9%

6.00 · 8.6%

12.00 · 17.1%

48.00 · 68.6%

Energy & Stability

Energy above hull

0.0103

eV/atom

Formation energy

-2.0619

eV/atom

Corrected total energy

-454.8551

Raw total energy

-413.1836

Electronic Structure

Indirect band gap

3.7907

Direct band gap

3.8032

DOS at Fermi level

0.0000

Total magnetisation

-0.0002

μB

Additional Information

Prototype ID

ABC3D6E24_3_spg1

Decomposition

Li2SO4 In2(SO4)3 ZnSO4

Computed at

2024-12-10 04:23:12

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: agm010696752).

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 agm010696752
data_agm010696752
_cell_length_a     8.54601
_cell_length_b     9.23756
_cell_length_c     12.58475
_cell_angle_alpha  83.99987
_cell_angle_beta   89.91239
_cell_angle_gamma  89.57642
_cell_volume       988.02400
_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 0.79867 0.61324 0.02885 1.00000
  Li2 Li 0.32088 0.73707 0.90742 1.00000
  Zn1 Zn 0.49789 0.79684 0.15073 1.00000
  Zn2 Zn 0.99629 0.69373 0.83644 1.00000
  In1 In 0.49801 0.80399 0.64739 1.00000
  In2 In 0.50342 0.20905 0.85560 1.00000
  In3 In 0.99831 0.29306 0.64436 1.00000
  In4 In 0.00497 0.29935 0.15431 1.00000
  In5 In 0.99958 0.71161 0.35690 1.00000
  In6 In 0.50118 0.19357 0.34592 1.00000
  S1 S 0.85481 0.64324 0.60369 1.00000
  S2 S 0.79170 0.99857 0.24822 1.00000
  S3 S 0.64744 0.14619 0.60399 1.00000
  S4 S 0.35564 0.13922 0.10150 1.00000
  S5 S 0.85106 0.35609 0.90255 1.00000
  S6 S 0.29698 0.50456 0.75498 1.00000
  S7 S 0.70588 0.50675 0.24599 1.00000
  S8 S 0.14495 0.64418 0.10067 1.00000
  S9 S 0.64751 0.85036 0.89512 1.00000
  S10 S 0.35174 0.85406 0.39408 1.00000
  S11 S 0.20533 0.99716 0.75088 1.00000
  S12 S 0.14904 0.35515 0.39813 1.00000
  O1 O 0.78879 0.60267 0.31383 1.00000
  O2 O 0.69444 0.65751 0.64785 1.00000
  O3 O 0.97466 0.68652 0.67840 1.00000
  O4 O 0.86793 0.73746 0.50065 1.00000
  O5 O 0.93674 0.93081 0.29743 1.00000
  O6 O 0.65428 0.98628 0.63499 1.00000
  O7 O 0.69309 0.04335 0.33768 1.00000
  O8 O 0.62556 0.00684 0.90616 1.00000
  O9 O 0.83604 0.12822 0.17425 1.00000
  O10 O 0.29785 0.09647 0.81089 1.00000
  O11 O 0.53345 0.18367 0.51652 1.00000
  O12 O 0.80615 0.19375 0.56856 1.00000
  O13 O 0.19358 0.14722 0.14401 1.00000
  O14 O 0.59768 0.22406 0.69589 1.00000
  O15 O 0.46943 0.19921 0.17491 1.00000
  O16 O 0.89091 0.30308 0.79965 1.00000
  O17 O 0.36538 0.23070 0.99687 1.00000
  O18 O 0.69431 0.30121 0.93837 1.00000
  O19 O 0.97079 0.30169 0.98291 1.00000
  O20 O 0.66132 0.37342 0.31391 1.00000
  O21 O 0.43796 0.43261 0.80618 1.00000
  O22 O 0.87718 0.48850 0.58285 1.00000
  O23 O 0.81563 0.46632 0.15759 1.00000
  O24 O 0.16254 0.48312 0.12475 1.00000
  O25 O 0.84361 0.51876 0.89336 1.00000
  O26 O 0.21023 0.57406 0.84008 1.00000
  O27 O 0.11794 0.51027 0.41039 1.00000
  O28 O 0.57107 0.58132 0.19191 1.00000
  O29 O 0.34632 0.61695 0.66841 1.00000
  O30 O 0.02546 0.68080 0.01516 1.00000
  O31 O 0.29920 0.70347 0.06292 1.00000
  O32 O 0.63101 0.76371 0.00150 1.00000
  O33 O 0.09555 0.71164 0.19683 1.00000
  O34 O 0.51688 0.79882 0.82606 1.00000
  O35 O 0.39631 0.78523 0.29835 1.00000
  O36 O 0.80099 0.82583 0.84833 1.00000
  O37 O 0.19636 0.80103 0.43411 1.00000
  O38 O 0.47184 0.81523 0.47819 1.00000
  O39 O 0.70846 0.89537 0.18764 1.00000
  O40 O 0.15895 0.87037 0.82745 1.00000
  O41 O 0.39247 0.98656 0.08689 1.00000
  O42 O 0.29786 0.94823 0.66052 1.00000
  O43 O 0.33843 0.01550 0.37053 1.00000
  O44 O 0.06251 0.07300 0.70675 1.00000
  O45 O 0.13819 0.26854 0.50440 1.00000
  O46 O 0.03260 0.29751 0.32550 1.00000
  O47 O 0.31012 0.34403 0.35542 1.00000
  O48 O 0.20014 0.39657 0.70797 1.00000

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