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CeNiTe2ClO6

Alexandria ALEX

Alex-ID: agm010901073 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CeNiTe2ClO6
Alex-ID
agm010901073
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
411.79
ų
Cell a
7.2122
Å
Cell b
7.5720
Å
Cell c
8.8709
Å
α angle
88.33
°
β angle
112.96
°
γ angle
111.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNiTe2ClO6
Ce
2.00 · 9.1%
Ni
2.00 · 9.1%
Te
4.00 · 18.2%
Cl
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0931
eV/atom
Formation energy
-1.9331
eV/atom
Corrected total energy
-140.5356
eV
Raw total energy
-127.7801
eV

Electronic Structure

Indirect band gap
0.0989
eV
Direct band gap
0.1098
eV
DOS at Fermi level
9.9935
Total magnetisation
5.8560
μB

Additional Information

Prototype ID

ABCD2E6_58_spg2

Decomposition

Ni2Te3O8 Ni3Te2 NiCl2 CeO2 TeO2

Computed at

2025-03-27 15:38:16

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: agm010901073).

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 agm010901073
data_agm010901073
_cell_length_a     7.21218
_cell_length_b     7.57196
_cell_length_c     8.87089
_cell_angle_alpha  88.32846
_cell_angle_beta   112.95811
_cell_angle_gamma  111.36706
_cell_volume       411.79047
_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
  Ce1 Ce 0.78019 0.12967 0.47361 1.00000
  Ce2 Ce 0.21981 0.87033 0.52639 1.00000
  Ni1 Ni 0.13343 0.86729 0.05640 1.00000
  Ni2 Ni 0.86657 0.13271 0.94360 1.00000
  Te1 Te 0.80359 0.49059 0.13878 1.00000
  Te2 Te 0.19641 0.50941 0.86122 1.00000
  Te3 Te 0.73060 0.71705 0.68372 1.00000
  Te4 Te 0.26940 0.28295 0.31628 1.00000
  Cl1 Cl 0.50345 0.13181 0.83264 1.00000
  Cl2 Cl 0.49655 0.86819 0.16736 1.00000
  O1 O 0.02821 0.64541 0.88045 1.00000
  O2 O 0.22417 0.59476 0.66790 1.00000
  O3 O 0.44607 0.14417 0.43490 1.00000
  O4 O 0.97179 0.35459 0.11955 1.00000
  O5 O 0.06395 0.13408 0.40028 1.00000
  O6 O 0.17114 0.13760 0.10807 1.00000
  O7 O 0.04307 0.73033 0.23743 1.00000
  O8 O 0.77583 0.40524 0.33210 1.00000
  O9 O 0.95693 0.26967 0.76257 1.00000
  O10 O 0.55393 0.85583 0.56510 1.00000
  O11 O 0.82886 0.86240 0.89193 1.00000
  O12 O 0.93605 0.86592 0.59972 1.00000
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