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Rb2NiTeO4

Alexandria ALEX

Alex-ID: agm004785652 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Rb2NiTeO4
Alex-ID
agm004785652
Elements
4
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
158.15
ų
Cell a
6.6514
Å
Cell b
6.8245
Å
Cell c
6.7937
Å
α angle
141.12
°
β angle
124.41
°
γ angle
68.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NiTeO4
Rb
2.00 · 25.0%
Ni
1.00 · 12.5%
Te
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2029
eV/atom
Formation energy
-1.4020
eV/atom
Corrected total energy
-41.9097
eV
Raw total energy
-36.9365
eV

Electronic Structure

Indirect band gap
2.0421
eV
Direct band gap
2.2434
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9969
μB

Additional Information

Prototype ID

ABC2D4_752_spg1

Decomposition

NiO Rb2TeO3

Computed at

2022-07-19 02:00:12.026743

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: agm004785652).

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 agm004785652
data_agm004785652
_cell_length_a     6.65144
_cell_length_b     6.82450
_cell_length_c     6.79366
_cell_angle_alpha  141.11944
_cell_angle_beta   124.40727
_cell_angle_gamma  68.41906
_cell_volume       158.15075
_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
  Rb1 Rb 0.51678 0.03700 0.01815 1.00000
  Rb2 Rb 0.17040 0.23860 0.51266 1.00000
  Ni1 Ni 0.04020 0.48694 0.09933 1.00000
  Te1 Te 0.69989 0.81547 0.46284 1.00000
  O1 O 0.87925 0.75457 0.74258 1.00000
  O2 O 0.74321 0.42044 0.04106 1.00000
  O3 O 0.35155 0.61176 0.27565 1.00000
  O4 O 0.98577 0.02227 0.62185 1.00000
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