Ho2ZnTe2(SO7)2

Alexandria ALEX

Alex-ID: agm005221092 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ho2ZnTe2(SO7)2

Alex-ID

agm005221092

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

293.95

Å³

Cell a

5.2953

Cell b

7.8953

Cell c

8.1623

α angle

115.97

β angle

106.37

γ angle

85.52

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ho2ZnTe2(SO7)2

2.00 · 9.5%

1.00 · 4.8%

2.00 · 9.5%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0038

eV/atom

Formation energy

-2.4415

eV/atom

Corrected total energy

-145.6608

Raw total energy

-134.5018

Electronic Structure

Indirect band gap

3.9818

Direct band gap

4.1757

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D2E14_1_spg2

Decomposition

ZnO Zn2Te3O8 Ho2(SO4)3 Ho2Te5O13

Computed at

2023-05-08 19:46:45.506899

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: agm005221092).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005221092
data_agm005221092
_cell_length_a     5.29533
_cell_length_b     7.89525
_cell_length_c     8.16231
_cell_angle_alpha  115.97047
_cell_angle_beta   106.36843
_cell_angle_gamma  85.52119
_cell_volume       293.94919
_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
  Ho1 Ho 0.08041 0.25288 0.98327 1.00000
  Ho2 Ho 0.91959 0.74712 0.01673 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.51905 0.27321 0.66328 1.00000
  Te2 Te 0.48095 0.72679 0.33672 1.00000
  S1 S 0.75792 0.24516 0.24701 1.00000
  S2 S 0.24208 0.75484 0.75299 1.00000
  O1 O 0.89349 0.40529 0.25080 1.00000
  O2 O 0.10651 0.59471 0.74920 1.00000
  O3 O 0.85652 0.23018 0.42856 1.00000
  O4 O 0.14348 0.76982 0.57144 1.00000
  O5 O 0.46952 0.26879 0.20993 1.00000
  O6 O 0.53048 0.73121 0.79007 1.00000
  O7 O 0.82165 0.07379 0.08707 1.00000
  O8 O 0.17835 0.92621 0.91293 1.00000
  O9 O 0.75637 0.43918 0.89566 1.00000
  O10 O 0.24363 0.56082 0.10434 1.00000
  O11 O 0.27754 0.19566 0.75425 1.00000
  O12 O 0.72246 0.80434 0.24575 1.00000
  O13 O 0.75224 0.07527 0.66960 1.00000
  O14 O 0.24776 0.92473 0.33040 1.00000

Get direct link