ZnCr7(SO4)12

Alexandria ALEX

Alex-ID: agm009015378 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

ZnCr7(SO4)12

Alex-ID

agm009015378

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

889.94

Å³

Cell a

8.2831

Cell b

8.8855

Cell c

14.7051

α angle

94.56

β angle

106.38

γ angle

117.78

Composition

Element Composition (atomic fraction)

Composition Info

Formula

ZnCr7(SO4)12

1.00 · 1.5%

7.00 · 10.3%

12.00 · 17.6%

48.00 · 70.6%

Energy & Stability

Energy above hull

0.0100

eV/atom

Formation energy

-2.0817

eV/atom

Corrected total energy

-497.7201

Raw total energy

-441.9577

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0067

DOS at Fermi level

29.5239

Total magnetisation

19.6816

μB

Additional Information

Prototype ID

AB7C12D48_2_spg1

Decomposition

SO5 SO3 Cr2(SO4)3 ZnSO4

Computed at

2024-12-14 00:39:40

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: agm009015378).

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 agm009015378
data_agm009015378
_cell_length_a     8.28306
_cell_length_b     8.88554
_cell_length_c     14.70512
_cell_angle_alpha  94.55963
_cell_angle_beta   106.37630
_cell_angle_gamma  117.77518
_cell_volume       889.94112
_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
  Zn1 Zn 0.36011 0.39738 0.32079 1.00000
  Cr1 Cr 0.14947 0.37728 0.92448 1.00000
  Cr2 Cr 0.35402 0.88616 0.82312 1.00000
  Cr3 Cr 0.15515 0.88176 0.42426 1.00000
  Cr4 Cr 0.64157 0.60974 0.67609 1.00000
  Cr5 Cr 0.84812 0.11836 0.57795 1.00000
  Cr6 Cr 0.64894 0.11440 0.17961 1.00000
  Cr7 Cr 0.84728 0.61874 0.07516 1.00000
  S1 S 0.74800 0.01867 0.77024 1.00000
  S2 S 0.75689 0.52613 0.27097 1.00000
  S3 S 0.04054 0.87577 0.62563 1.00000
  S4 S 0.95674 0.62099 0.87298 1.00000
  S5 S 0.54129 0.27043 0.52123 1.00000
  S6 S 0.53720 0.76817 0.02171 1.00000
  S7 S 0.46054 0.23029 0.97993 1.00000
  S8 S 0.45864 0.73281 0.48001 1.00000
  S9 S 0.04133 0.37589 0.12279 1.00000
  S10 S 0.95860 0.12262 0.37593 1.00000
  S11 S 0.25136 0.47760 0.73192 1.00000
  S12 S 0.25273 0.97970 0.22974 1.00000
  O1 O 0.51256 0.86396 0.94593 1.00000
  O2 O 0.29554 0.66123 0.74369 1.00000
  O3 O 0.95379 0.13237 0.83741 1.00000
  O4 O 0.96785 0.64001 0.33381 1.00000
  O5 O 0.23595 0.91935 0.69209 1.00000
  O6 O 0.71470 0.06640 0.67448 1.00000
  O7 O 0.71784 0.56519 0.17227 1.00000
  O8 O 0.01915 0.82461 0.52282 1.00000
  O9 O 0.97558 0.46308 0.85601 1.00000
  O10 O 0.97536 0.96245 0.35759 1.00000
  O11 O 0.67185 0.20402 0.51214 1.00000
  O12 O 0.67190 0.70941 0.00930 1.00000
  O13 O 0.10740 0.77187 0.85114 1.00000
  O14 O 0.88615 0.72422 0.64501 1.00000
  O15 O 0.61584 0.04030 0.81274 1.00000
  O16 O 0.63422 0.55574 0.31543 1.00000
  O17 O 0.98036 0.67599 0.97578 1.00000
  O18 O 0.62260 0.38550 0.62082 1.00000
  O19 O 0.62270 0.88747 0.11977 1.00000
  O20 O 0.52480 0.36558 0.44602 1.00000
  O21 O 0.28961 0.15873 0.23888 1.00000
  O22 O 0.76015 0.57462 0.80684 1.00000
  O23 O 0.34414 0.12143 0.51129 1.00000
  O24 O 0.34489 0.61681 0.01333 1.00000
  O25 O 0.65090 0.38179 0.98602 1.00000
  O26 O 0.65714 0.88025 0.49173 1.00000
  O27 O 0.23905 0.42429 0.18397 1.00000
  O28 O 0.70370 0.83495 0.75727 1.00000
  O29 O 0.47764 0.63213 0.55452 1.00000
  O30 O 0.37537 0.10990 0.88213 1.00000
  O31 O 0.37007 0.62092 0.38121 1.00000
  O32 O 0.00417 0.31610 0.01753 1.00000
  O33 O 0.38274 0.45504 0.68921 1.00000
  O34 O 0.38660 0.95608 0.18892 1.00000
  O35 O 0.11106 0.27280 0.35751 1.00000
  O36 O 0.89296 0.22785 0.14828 1.00000
  O37 O 0.33436 0.80246 0.49726 1.00000
  O38 O 0.32445 0.28741 0.99193 1.00000
  O39 O 0.02533 0.03543 0.64485 1.00000
  O40 O 0.02091 0.53368 0.13969 1.00000
  O41 O 0.97823 0.17049 0.47915 1.00000
  O42 O 0.28534 0.43168 0.82825 1.00000
  O43 O 0.28945 0.93774 0.32791 1.00000
  O44 O 0.76038 0.07417 0.30944 1.00000
  O45 O 0.04535 0.36318 0.66500 1.00000
  O46 O 0.04675 0.85807 0.16375 1.00000
  O47 O 0.71175 0.34127 0.26009 1.00000
  O48 O 0.48920 0.13791 0.05684 1.00000

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