Li3Cr13Ni3(SO4)24
Alexandria ALEXAlex-ID: agm005249358 · Space group: P1 (#1)
Basic Information
Formula
Li3Cr13Ni3(SO4)24
Alex-ID
agm005249358
Elements
5
Sites
139
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,788.35
ų
Cell a
8.2963
Å
Cell b
8.8979
Å
Cell c
27.6747
Å
α angle
84.60
°
β angle
81.67
°
γ angle
62.27
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li3Cr13Ni3(SO4)24
Li
3.00 · 2.2%
Cr
13.00 · 9.4%
Ni
3.00 · 2.2%
S
24.00 · 17.3%
O
96.00 · 69.1%
Energy & Stability
Energy above hull
0.0076
eV/atom
Formation energy
-2.0857
eV/atom
Corrected total energy
-1,013.1560
eV
Raw total energy
-897.1521
eV
Electronic Structure
Indirect band gap
2.4733
eV
Direct band gap
2.4814
eV
DOS at Fermi level
0.0000
Total magnetisation
44.5562
μB
Additional Information
Prototype ID
A3B3C13D24E96_0_spg1
Decomposition
Cr2(SO4)3 NiSO4 Li2SO4
Computed at
2023-05-01 02:28:37.506683
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: agm005249358).
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 agm005249358
data_agm005249358
_cell_length_a 8.29634
_cell_length_b 8.89790
_cell_length_c 27.67466
_cell_angle_alpha 84.60164
_cell_angle_beta 81.66719
_cell_angle_gamma 62.26703
_cell_volume 1788.34544
_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 0.88403 0.67696 0.30926 1.00000
Li2 Li 0.13416 0.92931 0.56185 1.00000
Li3 Li 0.38097 0.18301 0.81242 1.00000
Cr1 Cr 0.19015 0.58280 0.03804 1.00000
Cr2 Cr 0.44419 0.02343 0.08859 1.00000
Cr3 Cr 0.69162 0.27550 0.33880 1.00000
Cr4 Cr 0.81145 0.22732 0.15975 1.00000
Cr5 Cr 0.68836 0.08364 0.53712 1.00000
Cr6 Cr 0.06198 0.66939 0.21002 1.00000
Cr7 Cr 0.05860 0.47566 0.41229 1.00000
Cr8 Cr 0.93525 0.33299 0.78748 1.00000
Cr9 Cr 0.30655 0.92189 0.46032 1.00000
Cr10 Cr 0.31402 0.72167 0.66149 1.00000
Cr11 Cr 0.55759 0.17250 0.71039 1.00000
Cr12 Cr 0.56161 0.97028 0.91183 1.00000
Cr13 Cr 0.80800 0.42113 0.96217 1.00000
Ni1 Ni 0.43392 0.84006 0.28671 1.00000
Ni2 Ni 0.94619 0.51659 0.59040 1.00000
Ni3 Ni 0.19525 0.76656 0.84006 1.00000
S1 S 0.86356 0.86566 0.11474 1.00000
S2 S 0.22770 0.93900 0.18566 1.00000
S3 S 0.47026 0.75908 0.01033 1.00000
S4 S 0.77365 0.49494 0.23933 1.00000
S5 S 0.02365 0.31527 0.06239 1.00000
S6 S 0.11074 0.11901 0.36540 1.00000
S7 S 0.38843 0.38576 0.13442 1.00000
S8 S 0.47774 0.18866 0.43670 1.00000
S9 S 0.72006 0.01186 0.25968 1.00000
S10 S 0.02501 0.74287 0.48979 1.00000
S11 S 0.27238 0.56528 0.31259 1.00000
S12 S 0.36767 0.36273 0.61401 1.00000
S13 S 0.63577 0.63517 0.38533 1.00000
S14 S 0.73027 0.43647 0.68804 1.00000
S15 S 0.96642 0.25825 0.51173 1.00000
S16 S 0.27512 0.99115 0.73995 1.00000
S17 S 0.52577 0.81159 0.56155 1.00000
S18 S 0.61643 0.60995 0.86500 1.00000
S19 S 0.88793 0.88213 0.63523 1.00000
S20 S 0.98109 0.68410 0.93830 1.00000
S21 S 0.21310 0.50854 0.76068 1.00000
S22 S 0.52838 0.24099 0.98961 1.00000
S23 S 0.77449 0.06121 0.81213 1.00000
S24 S 0.13644 0.13203 0.88539 1.00000
O1 O 0.42347 0.20929 0.12852 1.00000
O2 O 0.54326 0.10808 0.02767 1.00000
O3 O 0.03598 0.78376 0.08180 1.00000
O4 O 0.18541 0.15312 0.07231 1.00000
O5 O 0.87702 0.77285 0.16318 1.00000
O6 O 0.71091 0.86332 0.09365 1.00000
O7 O 0.39460 0.91986 0.15318 1.00000
O8 O 0.24648 0.94762 0.23685 1.00000
O9 O 0.43498 0.82987 0.05918 1.00000
O10 O 0.91655 0.54844 0.24715 1.00000
O11 O 0.59077 0.64078 0.24128 1.00000
O12 O 0.05080 0.46366 0.07198 1.00000
O13 O 0.19781 0.79028 0.17695 1.00000
O14 O 0.65767 0.61237 0.00681 1.00000
O15 O 0.66651 0.45964 0.38035 1.00000
O16 O 0.32903 0.70728 0.00428 1.00000
O17 O 0.82388 0.41828 0.19080 1.00000
O18 O 0.78686 0.36429 0.27824 1.00000
O19 O 0.99387 0.31478 0.01105 1.00000
O20 O 0.85983 0.32846 0.09514 1.00000
O21 O 0.28163 0.03853 0.33321 1.00000
O22 O 0.42837 0.40120 0.32432 1.00000
O23 O 0.54215 0.38443 0.15615 1.00000
O24 O 0.37458 0.48023 0.08646 1.00000
O25 O 0.12015 0.02859 0.41437 1.00000
O26 O 0.95685 0.11776 0.34424 1.00000
O27 O 0.07202 0.10036 0.17083 1.00000
O28 O 0.21662 0.46756 0.16789 1.00000
O29 O 0.64244 0.17098 0.40386 1.00000
O30 O 0.50331 0.19315 0.48827 1.00000
O31 O 0.73274 0.13502 0.22207 1.00000
O32 O 0.68780 0.08032 0.30895 1.00000
O33 O 0.16519 0.80036 0.49691 1.00000
O34 O 0.82420 0.04373 0.12036 1.00000
O35 O 0.83880 0.89300 0.49159 1.00000
O36 O 0.29730 0.71178 0.32168 1.00000
O37 O 0.44677 0.04142 0.42838 1.00000
O38 O 0.90431 0.85179 0.25931 1.00000
O39 O 0.91968 0.70925 0.63082 1.00000
O40 O 0.57584 0.96916 0.25239 1.00000
O41 O 0.06698 0.67440 0.44015 1.00000
O42 O 0.03595 0.61542 0.52776 1.00000
O43 O 0.23977 0.56031 0.26155 1.00000
O44 O 0.10224 0.57788 0.34507 1.00000
O45 O 0.54607 0.27848 0.58283 1.00000
O46 O 0.68065 0.65238 0.57288 1.00000
O47 O 0.78929 0.63215 0.40815 1.00000
O48 O 0.63387 0.72344 0.33651 1.00000
O49 O 0.37673 0.27387 0.66323 1.00000
O50 O 0.22039 0.35997 0.59177 1.00000
O51 O 0.31921 0.35151 0.42503 1.00000
O52 O 0.46118 0.72381 0.41655 1.00000
O53 O 0.89677 0.41729 0.65758 1.00000
O54 O 0.74509 0.43991 0.74092 1.00000
O55 O 0.97367 0.38320 0.47386 1.00000
O56 O 0.93057 0.32150 0.56078 1.00000
O57 O 0.41311 0.05124 0.74676 1.00000
O58 O 0.06627 0.29941 0.37180 1.00000
O59 O 0.08696 0.13913 0.74278 1.00000
O60 O 0.54841 0.96352 0.57010 1.00000
O61 O 0.69542 0.29147 0.67871 1.00000
O62 O 0.15274 0.10001 0.50998 1.00000
O63 O 0.16838 0.95905 0.88080 1.00000
O64 O 0.82554 0.20981 0.50210 1.00000
O65 O 0.31561 0.92346 0.69028 1.00000
O66 O 0.28936 0.86172 0.77772 1.00000
O67 O 0.48820 0.81204 0.51068 1.00000
O68 O 0.35548 0.83100 0.59499 1.00000
O69 O 0.79481 0.52652 0.83358 1.00000
O70 O 0.92944 0.90153 0.82320 1.00000
O71 O 0.04598 0.88670 0.65362 1.00000
O72 O 0.87906 0.97314 0.58507 1.00000
O73 O 0.62802 0.52051 0.91404 1.00000
O74 O 0.46900 0.60677 0.84295 1.00000
O75 O 0.57167 0.60086 0.67596 1.00000
O76 O 0.71626 0.97470 0.66701 1.00000
O77 O 0.14515 0.66708 0.90694 1.00000
O78 O 0.00054 0.68745 0.99080 1.00000
O79 O 0.21815 0.63199 0.72182 1.00000
O80 O 0.17717 0.57461 0.80935 1.00000
O81 O 0.66966 0.29357 0.99500 1.00000
O82 O 0.33188 0.54129 0.61981 1.00000
O83 O 0.34068 0.38790 0.99387 1.00000
O84 O 0.79734 0.21229 0.82152 1.00000
O85 O 0.94850 0.53733 0.92940 1.00000
O86 O 0.39989 0.35131 0.75941 1.00000
O87 O 0.07288 0.45805 0.75190 1.00000
O88 O 0.56132 0.17055 0.94069 1.00000
O89 O 0.73766 0.06379 0.76108 1.00000
O90 O 0.60424 0.07904 0.84513 1.00000
O91 O 0.29588 0.13665 0.90294 1.00000
O92 O 0.12621 0.22363 0.83529 1.00000
O93 O 0.81924 0.84701 0.92708 1.00000
O94 O 0.96661 0.22370 0.91781 1.00000
O95 O 0.45700 0.89172 0.97211 1.00000
O96 O 0.58024 0.78865 0.87061 1.00000
