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HEAS Data Platform · Materials Science Database

K4LiH3(SO4)4

Alexandria ALEX

Alex-ID: agm005273565 · Space group: P4_1 (#76)

Alexandria Database API

Basic Information

Formula
K4LiH3(SO4)4
Alex-ID
agm005273565
Elements
5
Sites
112
Space group
P4_1 (#76)
Crystal system
tetragonal
Volume
1,657.11
ų
Cell a
7.5193
Å
Cell b
7.5193
Å
Cell c
29.3084
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4LiH3(SO4)4
K
16.00 · 14.3%
Li
4.00 · 3.6%
H
12.00 · 10.7%
S
16.00 · 14.3%
O
64.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1623
eV/atom
Corrected total energy
-689.7069
eV
Raw total energy
-634.1450
eV

Electronic Structure

Indirect band gap
5.2878
eV
Direct band gap
5.2939
eV
DOS at Fermi level
0.0000
Total magnetisation
0.8169
μB

Additional Information

Prototype ID

AB3C4D4E16_2_spg76

Decomposition

K4LiH3(SO4)4

Computed at

2024-10-05 09:39:14

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: agm005273565).

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…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005273565
data_agm005273565
_cell_length_a     7.51932
_cell_length_b     7.51932
_cell_length_c     29.30843
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1657.10555
_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
  K1 K 0.01143 0.49442 0.77270 1.00000
  K2 K 0.98857 0.50558 0.27270 1.00000
  K3 K 0.49442 0.98857 0.52270 1.00000
  K4 K 0.50558 0.01143 0.02270 1.00000
  K5 K 0.40137 0.37065 0.64831 1.00000
  K6 K 0.59863 0.62935 0.14831 1.00000
  K7 K 0.37065 0.59863 0.39831 1.00000
  K8 K 0.62935 0.40137 0.89831 1.00000
  K9 K 0.91866 0.90133 0.88389 1.00000
  K10 K 0.08134 0.09867 0.38389 1.00000
  K11 K 0.90133 0.08134 0.63389 1.00000
  K12 K 0.09867 0.91866 0.13389 1.00000
  K13 K 0.50590 0.78858 0.78380 1.00000
  K14 K 0.49410 0.21142 0.28380 1.00000
  K15 K 0.78858 0.49410 0.53380 1.00000
  K16 K 0.21142 0.50590 0.03380 1.00000
  Li1 Li 0.26503 0.14893 0.83444 1.00000
  Li2 Li 0.73497 0.85107 0.33444 1.00000
  Li3 Li 0.14893 0.73497 0.58444 1.00000
  Li4 Li 0.85107 0.26503 0.08444 1.00000
  H1 H 0.70577 0.70031 0.69019 1.00000
  H2 H 0.29423 0.29969 0.19019 1.00000
  H3 H 0.70031 0.29423 0.44019 1.00000
  H4 H 0.29969 0.70577 0.94019 1.00000
  H5 H 0.22254 0.94814 0.70434 1.00000
  H6 H 0.77746 0.05186 0.20434 1.00000
  H7 H 0.94814 0.77746 0.45434 1.00000
  H8 H 0.05186 0.22254 0.95434 1.00000
  H9 H 0.72453 0.18044 0.73140 1.00000
  H10 H 0.27547 0.81956 0.23140 1.00000
  H11 H 0.18044 0.27547 0.48140 1.00000
  H12 H 0.81956 0.72453 0.98140 1.00000
  S1 S 0.89249 0.54577 0.64933 1.00000
  S2 S 0.10751 0.45423 0.14933 1.00000
  S3 S 0.54577 0.10751 0.39933 1.00000
  S4 S 0.45423 0.89249 0.89933 1.00000
  S5 S 0.43060 0.88803 0.65151 1.00000
  S6 S 0.56940 0.11197 0.15151 1.00000
  S7 S 0.88803 0.56940 0.40151 1.00000
  S8 S 0.11197 0.43060 0.90151 1.00000
  S9 S 0.99271 0.98252 0.76679 1.00000
  S10 S 0.00729 0.01748 0.26679 1.00000
  S11 S 0.98252 0.00729 0.51679 1.00000
  S12 S 0.01748 0.99271 0.01679 1.00000
  S13 S 0.52653 0.32587 0.77228 1.00000
  S14 S 0.47347 0.67413 0.27228 1.00000
  S15 S 0.32587 0.47347 0.52228 1.00000
  S16 S 0.67413 0.52653 0.02228 1.00000
  O1 O 0.81466 0.62231 0.69564 1.00000
  O2 O 0.18534 0.37769 0.19564 1.00000
  O3 O 0.62231 0.18534 0.44564 1.00000
  O4 O 0.37769 0.81466 0.94564 1.00000
  O5 O 0.75522 0.43393 0.62802 1.00000
  O6 O 0.24478 0.56607 0.12802 1.00000
  O7 O 0.43393 0.24478 0.37802 1.00000
  O8 O 0.56607 0.75522 0.87802 1.00000
  O9 O 0.04790 0.44486 0.66419 1.00000
  O10 O 0.95210 0.55514 0.16419 1.00000
  O11 O 0.44486 0.95210 0.41419 1.00000
  O12 O 0.55514 0.04790 0.91419 1.00000
  O13 O 0.93310 0.70191 0.62047 1.00000
  O14 O 0.06690 0.29809 0.12047 1.00000
  O15 O 0.70191 0.06690 0.37047 1.00000
  O16 O 0.29809 0.93310 0.87047 1.00000
  O17 O 0.26939 0.99603 0.67200 1.00000
  O18 O 0.73061 0.00397 0.17200 1.00000
  O19 O 0.99603 0.73061 0.42200 1.00000
  O20 O 0.00397 0.26939 0.92200 1.00000
  O21 O 0.35846 0.74242 0.62350 1.00000
  O22 O 0.64154 0.25758 0.12350 1.00000
  O23 O 0.74242 0.64154 0.37350 1.00000
  O24 O 0.25758 0.35846 0.87350 1.00000
  O25 O 0.53151 0.81752 0.69091 1.00000
  O26 O 0.46849 0.18248 0.19091 1.00000
  O27 O 0.81752 0.46849 0.44091 1.00000
  O28 O 0.18248 0.53151 0.94091 1.00000
  O29 O 0.53019 0.01765 0.62440 1.00000
  O30 O 0.46981 0.98235 0.12440 1.00000
  O31 O 0.01765 0.46981 0.37440 1.00000
  O32 O 0.98235 0.53019 0.87440 1.00000
  O33 O 0.04487 0.11881 0.80138 1.00000
  O34 O 0.95513 0.88119 0.30138 1.00000
  O35 O 0.11881 0.95513 0.55138 1.00000
  O36 O 0.88119 0.04487 0.05138 1.00000
  O37 O 0.87797 0.84796 0.78905 1.00000
  O38 O 0.12203 0.15204 0.28905 1.00000
  O39 O 0.84796 0.12203 0.53905 1.00000
  O40 O 0.15204 0.87797 0.03905 1.00000
  O41 O 0.89889 0.07241 0.72820 1.00000
  O42 O 0.10111 0.92759 0.22820 1.00000
  O43 O 0.07241 0.10111 0.47820 1.00000
  O44 O 0.92759 0.89889 0.97820 1.00000
  O45 O 0.15609 0.89154 0.74801 1.00000
  O46 O 0.84391 0.10846 0.24801 1.00000
  O47 O 0.89154 0.84391 0.49801 1.00000
  O48 O 0.10846 0.15609 0.99801 1.00000
  O49 O 0.65908 0.43394 0.79654 1.00000
  O50 O 0.34092 0.56606 0.29654 1.00000
  O51 O 0.43394 0.34092 0.54654 1.00000
  O52 O 0.56606 0.65908 0.04654 1.00000
  O53 O 0.61317 0.25779 0.72606 1.00000
  O54 O 0.38683 0.74221 0.22606 1.00000
  O55 O 0.25779 0.38683 0.47606 1.00000
  O56 O 0.74221 0.61317 0.97606 1.00000
  O57 O 0.47864 0.16481 0.79835 1.00000
  O58 O 0.52136 0.83519 0.29835 1.00000
  O59 O 0.16481 0.52136 0.54835 1.00000
  O60 O 0.83519 0.47864 0.04835 1.00000
  O61 O 0.37315 0.42958 0.75660 1.00000
  O62 O 0.62685 0.57042 0.25660 1.00000
  O63 O 0.42958 0.62685 0.50660 1.00000
  O64 O 0.57042 0.37315 0.00660 1.00000
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