Y2Ni3Te4(ClO3)4

Alexandria ALEX

Alex-ID: agm010227587 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Y2Ni3Te4(ClO3)4

Alex-ID

agm010227587

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

423.40

Å³

Cell a

5.5068

Cell b

8.2671

Cell c

9.6959

α angle

98.89

β angle

93.93

γ angle

102.49

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Y2Ni3Te4(ClO3)4

2.00 · 8.0%

3.00 · 12.0%

4.00 · 16.0%

12.00 · 48.0%

Energy & Stability

Energy above hull

0.0077

eV/atom

Formation energy

-1.8704

eV/atom

Corrected total energy

-154.1194

Raw total energy

-139.1999

Electronic Structure

Indirect band gap

3.0312

Direct band gap

3.0682

DOS at Fermi level

0.0000

Total magnetisation

5.9380

μB

Additional Information

Prototype ID

A2B3C4D4E12_0_spg2

Decomposition

YNiTe2ClO6 NiCl2

Computed at

2024-09-05 09:08:29.959738

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: agm010227587).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010227587
data_agm010227587
_cell_length_a     5.50683
_cell_length_b     8.26715
_cell_length_c     9.69592
_cell_angle_alpha  98.89409
_cell_angle_beta   93.93339
_cell_angle_gamma  102.48579
_cell_volume       423.40428
_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
  Y1 Y 0.69000 0.83098 0.98818 1.00000
  Y2 Y 0.31000 0.16902 0.01182 1.00000
  Ni1 Ni 0.56970 0.60309 0.26811 1.00000
  Ni2 Ni 0.43030 0.39691 0.73189 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.83581 0.17990 0.75786 1.00000
  Te2 Te 0.16419 0.82010 0.24214 1.00000
  Te3 Te 0.17650 0.75359 0.74981 1.00000
  Te4 Te 0.82350 0.24641 0.25019 1.00000
  Cl1 Cl 0.23166 0.55737 0.40818 1.00000
  Cl2 Cl 0.76834 0.44263 0.59182 1.00000
  Cl3 Cl 0.74170 0.86589 0.41198 1.00000
  Cl4 Cl 0.25830 0.13411 0.58802 1.00000
  O1 O 0.60824 0.05538 0.13161 1.00000
  O2 O 0.39176 0.94462 0.86839 1.00000
  O3 O 0.86164 0.65913 0.14973 1.00000
  O4 O 0.13836 0.34087 0.85027 1.00000
  O5 O 0.91888 0.02350 0.86933 1.00000
  O6 O 0.08112 0.97650 0.13067 1.00000
  O7 O 0.35110 0.68973 0.11821 1.00000
  O8 O 0.64890 0.31027 0.88179 1.00000
  O9 O 0.96460 0.68211 0.88626 1.00000
  O10 O 0.03540 0.31789 0.11374 1.00000
  O11 O 0.43265 0.63928 0.79227 1.00000
  O12 O 0.56735 0.36072 0.20773 1.00000

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