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ZrHg(TeO4)2

Alexandria ALEX

Alex-ID: agm004874656 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
ZrHg(TeO4)2
Alex-ID
agm004874656
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.11
ų
Cell a
6.0771
Å
Cell b
5.5955
Å
Cell c
7.8677
Å
α angle
86.78
°
β angle
67.28
°
γ angle
57.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrHg(TeO4)2
Zr
1.00 · 8.3%
Hg
1.00 · 8.3%
Te
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2077
eV/atom
Formation energy
-1.7113
eV/atom
Corrected total energy
-75.3932
eV
Raw total energy
-69.7748
eV

Electronic Structure

Indirect band gap
0.3117
eV
Direct band gap
0.3343
eV
DOS at Fermi level
0.1850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_194_spg12

Decomposition

ZrTeO5 Hg3TeO6 ZrTe3O8

Computed at

2023-01-06 17:13:26.074192

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: agm004874656).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm004874656
data_agm004874656
_cell_length_a     6.07713
_cell_length_b     5.59547
_cell_length_c     7.86769
_cell_angle_alpha  86.77506
_cell_angle_beta   67.28126
_cell_angle_gamma  57.10920
_cell_volume       203.11311
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.16749 0.38507 0.27994 1.00000
  Te2 Te 0.83251 0.61493 0.72006 1.00000
  O1 O 0.11163 0.24746 0.52928 1.00000
  O2 O 0.85256 0.38890 0.90598 1.00000
  O3 O 0.88837 0.75254 0.47072 1.00000
  O4 O 0.14744 0.61110 0.09402 1.00000
  O5 O 0.56824 0.15619 0.19539 1.00000
  O6 O 0.43176 0.84381 0.80461 1.00000
  O7 O 0.08018 0.15619 0.19539 1.00000
  O8 O 0.91982 0.84381 0.80461 1.00000
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