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CsNi2Te2HO10

Alexandria ALEX

Alex-ID: agm006312945 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CsNi2Te2HO10
Alex-ID
agm006312945
Elements
5
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.85
ų
Cell a
5.4642
Å
Cell b
5.4642
Å
Cell c
9.5362
Å
α angle
78.34
°
β angle
78.34
°
γ angle
69.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNi2Te2HO10
Cs
1.00 · 6.3%
Ni
2.00 · 12.5%
Te
2.00 · 12.5%
H
1.00 · 6.3%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2022
eV/atom
Formation energy
-1.1734
eV/atom
Corrected total energy
-90.3040
eV
Raw total energy
-78.9531
eV

Electronic Structure

Indirect band gap
0.3186
eV
Direct band gap
0.4385
eV
DOS at Fermi level
0.4023
Total magnetisation
1.9998
μB

Additional Information

Prototype ID

ABC2D2E10_40_spg12

Decomposition

Ni3TeO6 CsTeH3O5 Cs2TeO4 Cs(TeO3)2 CsO12

Computed at

2024-05-29 10:38:30.735901

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: agm006312945).

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 agm006312945
data_agm006312945
_cell_length_a     5.46419
_cell_length_b     5.46419
_cell_length_c     9.53625
_cell_angle_alpha  78.33510
_cell_angle_beta   78.33510
_cell_angle_gamma  69.09762
_cell_volume       257.85028
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.52790 0.52790 0.27834 1.00000
  Te2 Te 0.47210 0.47210 0.72166 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  O1 O 0.64796 0.16069 0.31051 1.00000
  O2 O 0.35204 0.83931 0.68949 1.00000
  O3 O 0.83931 0.35204 0.68949 1.00000
  O4 O 0.16069 0.64796 0.31051 1.00000
  O5 O 0.85958 0.85958 0.54911 1.00000
  O6 O 0.14042 0.14042 0.45089 1.00000
  O7 O 0.35612 0.35612 0.90667 1.00000
  O8 O 0.64388 0.64388 0.09333 1.00000
  O9 O 0.64824 0.64824 0.41383 1.00000
  O10 O 0.35176 0.35176 0.58617 1.00000
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