Ce2Zn(S2O7)2

Alexandria ALEX

Alex-ID: agm010686987 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ce2Zn(S2O7)2

Alex-ID

agm010686987

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

308.08

Å³

Cell a

5.2399

Cell b

7.9167

Cell c

8.4289

α angle

112.43

β angle

105.76

γ angle

91.11

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce2Zn(S2O7)2

2.00 · 9.5%

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0511

eV/atom

Formation energy

-2.4708

eV/atom

Corrected total energy

-150.9567

Raw total energy

-138.4708

Electronic Structure

Indirect band gap

0.1398

Direct band gap

0.1414

DOS at Fermi level

9.7856

Total magnetisation

2.0002

μB

Additional Information

Prototype ID

AB2C4D14_48_spg2

Decomposition

Ce2(SO4)3 ZnSO4 ZnS

Computed at

2025-01-22 23:49:27

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: agm010686987).

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 agm010686987
data_agm010686987
_cell_length_a     5.23989
_cell_length_b     7.91669
_cell_length_c     8.42886
_cell_angle_alpha  112.42543
_cell_angle_beta   105.75747
_cell_angle_gamma  91.10777
_cell_volume       308.07895
_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
  Ce1 Ce 0.14291 0.25647 0.99365 1.00000
  Ce2 Ce 0.85709 0.74353 0.00635 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  S1 S 0.58045 0.25549 0.70140 1.00000
  S2 S 0.41955 0.74451 0.29860 1.00000
  S3 S 0.82284 0.24797 0.25926 1.00000
  S4 S 0.17716 0.75203 0.74074 1.00000
  O1 O 0.99248 0.40219 0.26285 1.00000
  O2 O 0.00752 0.59781 0.73715 1.00000
  O3 O 0.92088 0.21608 0.42447 1.00000
  O4 O 0.07912 0.78392 0.57553 1.00000
  O5 O 0.53967 0.28132 0.22790 1.00000
  O6 O 0.46033 0.71868 0.77210 1.00000
  O7 O 0.84158 0.08121 0.09627 1.00000
  O8 O 0.15842 0.91879 0.90373 1.00000
  O9 O 0.72658 0.40609 0.89586 1.00000
  O10 O 0.27342 0.59391 0.10414 1.00000
  O11 O 0.33181 0.17528 0.73136 1.00000
  O12 O 0.66819 0.82472 0.26864 1.00000
  O13 O 0.77552 0.10764 0.69307 1.00000
  O14 O 0.22448 0.89236 0.30693 1.00000

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