Er2ZnTe2(SO7)2

Alexandria ALEX

Alex-ID: agm005228539 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Er2ZnTe2(SO7)2

Alex-ID

agm005228539

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

292.49

Å³

Cell a

5.2884

Cell b

7.8770

Cell c

8.1501

α angle

115.91

β angle

106.43

γ angle

85.53

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Er2ZnTe2(SO7)2

2.00 · 9.5%

1.00 · 4.8%

2.00 · 9.5%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0064

eV/atom

Formation energy

-2.4416

eV/atom

Corrected total energy

-145.6309

Raw total energy

-134.4719

Electronic Structure

Indirect band gap

3.9787

Direct band gap

4.1707

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D2E14_1_spg2

Decomposition

ZnO Zn2Te3O8 Er2(SO4)3 Er2Te5O13

Computed at

2023-05-08 19:36:55.666060

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: agm005228539).

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 agm005228539
data_agm005228539
_cell_length_a     5.28840
_cell_length_b     7.87704
_cell_length_c     8.15014
_cell_angle_alpha  115.91495
_cell_angle_beta   106.42645
_cell_angle_gamma  85.53290
_cell_volume       292.49492
_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
  Er1 Er 0.08110 0.25310 0.98284 1.00000
  Er2 Er 0.91890 0.74690 0.01716 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.51946 0.27396 0.66396 1.00000
  Te2 Te 0.48054 0.72604 0.33604 1.00000
  S1 S 0.75862 0.24446 0.24579 1.00000
  S2 S 0.24138 0.75554 0.75421 1.00000
  O1 O 0.89698 0.40383 0.24946 1.00000
  O2 O 0.10302 0.59617 0.75054 1.00000
  O3 O 0.85592 0.22994 0.42800 1.00000
  O4 O 0.14408 0.77006 0.57200 1.00000
  O5 O 0.47014 0.27000 0.20846 1.00000
  O6 O 0.52986 0.73000 0.79154 1.00000
  O7 O 0.82100 0.07213 0.08602 1.00000
  O8 O 0.17900 0.92787 0.91398 1.00000
  O9 O 0.75772 0.43943 0.89664 1.00000
  O10 O 0.24228 0.56057 0.10336 1.00000
  O11 O 0.27743 0.19626 0.75489 1.00000
  O12 O 0.72257 0.80374 0.24511 1.00000
  O13 O 0.75284 0.07562 0.67043 1.00000
  O14 O 0.24716 0.92438 0.32957 1.00000

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