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Ni5Te4(ClO6)2

Alexandria ALEX

Alex-ID: agm005269855 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ni5Te4(ClO6)2
Alex-ID
agm005269855
Elements
4
Sites
46
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
709.54
ų
Cell a
10.3052
Å
Cell b
10.3052
Å
Cell c
16.4214
Å
α angle
56.17
°
β angle
56.17
°
γ angle
29.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5Te4(ClO6)2
Ni
10.00 · 21.7%
Te
8.00 · 17.4%
Cl
4.00 · 8.7%
O
24.00 · 52.2%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-1.2379
eV/atom
Corrected total energy
-263.9258
eV
Raw total energy
-225.4308
eV

Electronic Structure

Indirect band gap
2.9147
eV
Direct band gap
2.9609
eV
DOS at Fermi level
0.0000
Total magnetisation
20.1879
μB

Additional Information

Prototype ID

A2B4C5D12_5_spg15

Decomposition

Ni3TeO6 Ni2Te3O8 NiCl2 Ni

Computed at

2023-03-30 00:24:18.563661

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: agm005269855).

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 agm005269855
data_agm005269855
_cell_length_a     10.30520
_cell_length_b     10.30520
_cell_length_c     16.42137
_cell_angle_alpha  56.17333
_cell_angle_beta   56.17333
_cell_angle_gamma  29.85361
_cell_volume       709.54375
_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
  Ni1 Ni 0.87488 0.30621 0.02658 1.00000
  Ni2 Ni 0.69379 0.12512 0.47342 1.00000
  Ni3 Ni 0.75922 0.24078 0.25000 1.00000
  Ni4 Ni 0.12512 0.69379 0.97342 1.00000
  Ni5 Ni 0.20951 0.77304 0.12083 1.00000
  Ni6 Ni 0.79049 0.22696 0.87917 1.00000
  Ni7 Ni 0.22696 0.79049 0.37917 1.00000
  Ni8 Ni 0.77304 0.20951 0.62083 1.00000
  Ni9 Ni 0.30621 0.87488 0.52658 1.00000
  Ni10 Ni 0.24078 0.75922 0.75000 1.00000
  Te1 Te 0.14188 0.56295 0.38006 1.00000
  Te2 Te 0.56295 0.14188 0.88006 1.00000
  Te3 Te 0.43705 0.85812 0.11994 1.00000
  Te4 Te 0.55530 0.19429 0.13827 1.00000
  Te5 Te 0.80571 0.44470 0.36173 1.00000
  Te6 Te 0.19429 0.55530 0.63827 1.00000
  Te7 Te 0.85812 0.43705 0.61994 1.00000
  Te8 Te 0.44470 0.80571 0.86173 1.00000
  Cl1 Cl 0.55738 0.91419 0.40713 1.00000
  Cl2 Cl 0.08581 0.44262 0.09287 1.00000
  Cl3 Cl 0.91419 0.55738 0.90713 1.00000
  Cl4 Cl 0.44262 0.08581 0.59287 1.00000
  O1 O 0.75725 0.04928 0.02039 1.00000
  O2 O 0.45344 0.77791 0.25002 1.00000
  O3 O 0.30902 0.55041 0.06931 1.00000
  O4 O 0.91195 0.93357 0.85562 1.00000
  O5 O 0.20519 0.87466 0.85681 1.00000
  O6 O 0.44959 0.69098 0.43069 1.00000
  O7 O 0.69098 0.44959 0.93069 1.00000
  O8 O 0.44343 0.42783 0.36893 1.00000
  O9 O 0.57217 0.55657 0.13107 1.00000
  O10 O 0.95072 0.24275 0.47961 1.00000
  O11 O 0.06643 0.08805 0.64438 1.00000
  O12 O 0.93357 0.91195 0.35562 1.00000
  O13 O 0.77791 0.45344 0.75002 1.00000
  O14 O 0.54656 0.22209 0.74998 1.00000
  O15 O 0.79481 0.12534 0.14319 1.00000
  O16 O 0.24275 0.95072 0.97961 1.00000
  O17 O 0.55041 0.30902 0.56931 1.00000
  O18 O 0.08805 0.06643 0.14438 1.00000
  O19 O 0.55657 0.57217 0.63107 1.00000
  O20 O 0.42783 0.44343 0.86893 1.00000
  O21 O 0.04928 0.75725 0.52039 1.00000
  O22 O 0.12534 0.79481 0.64319 1.00000
  O23 O 0.87466 0.20519 0.35681 1.00000
  O24 O 0.22209 0.54656 0.24998 1.00000
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