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CsNiTeO4

Alexandria ALEX

Alex-ID: agm005049698 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsNiTeO4
Alex-ID
agm005049698
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
292.77
ų
Cell a
6.5865
Å
Cell b
6.0550
Å
Cell c
8.9933
Å
α angle
90.00
°
β angle
125.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNiTeO4
Cs
2.00 · 14.3%
Ni
2.00 · 14.3%
Te
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2494
eV/atom
Formation energy
-1.2640
eV/atom
Corrected total energy
-76.9259
eV
Raw total energy
-66.9795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
5.3752
Total magnetisation
4.9699
μB

Additional Information

Prototype ID

ABCD4_562_spg11

Decomposition

Ni3TeO6 Cs2TeO4 Cs2Te4O9 Cs2TeO3

Computed at

2022-07-16 08:39:27.692053

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: agm005049698).

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 agm005049698
data_agm005049698
_cell_length_a     6.58650
_cell_length_b     6.05504
_cell_length_c     8.99326
_cell_angle_alpha  90.00000
_cell_angle_beta   125.28726
_cell_angle_gamma  90.00000
_cell_volume       292.76558
_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 0.45627 0.75000 0.86139 1.00000
  Cs2 Cs 0.54373 0.25000 0.13861 1.00000
  Ni1 Ni 0.74797 0.75000 0.53867 1.00000
  Ni2 Ni 0.25203 0.25000 0.46133 1.00000
  Te1 Te 0.20527 0.75000 0.29611 1.00000
  Te2 Te 0.79473 0.25000 0.70389 1.00000
  O1 O 0.96753 0.50871 0.70450 1.00000
  O2 O 0.03247 0.00871 0.29550 1.00000
  O3 O 0.03247 0.49129 0.29550 1.00000
  O4 O 0.96753 0.99129 0.70450 1.00000
  O5 O 0.48789 0.75000 0.26962 1.00000
  O6 O 0.51211 0.25000 0.73038 1.00000
  O7 O 0.45636 0.75000 0.54955 1.00000
  O8 O 0.54364 0.25000 0.45045 1.00000
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