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RbZr2Ni3Te5

Alexandria ALEX

Alex-ID: agm020029027 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
RbZr2Ni3Te5
Alex-ID
agm020029027
Elements
4
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
663.24
ų
Cell a
9.1518
Å
Cell b
9.1518
Å
Cell c
18.7267
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbZr2Ni3Te5
Rb
2.00 · 9.1%
Zr
4.00 · 18.2%
Ni
6.00 · 27.3%
Te
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7279
eV/atom
Corrected total energy
-118.2472
eV
Raw total energy
-118.2472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
16.2941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D5_49_spg63

Decomposition

RbZr2Ni3Te5

Computed at

2024-11-08 07:49:17.208433

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: agm020029027).

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 agm020029027
data_agm020029027
_cell_length_a     9.15178
_cell_length_b     9.15178
_cell_length_c     18.72673
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.98449
_cell_volume       663.24343
_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 0.99316 0.00684 0.75000 1.00000
  Rb2 Rb 0.00684 0.99316 0.25000 1.00000
  Zr1 Zr 0.25562 0.74438 0.11802 1.00000
  Zr2 Zr 0.74438 0.25562 0.61802 1.00000
  Zr3 Zr 0.74438 0.25562 0.88198 1.00000
  Zr4 Zr 0.25562 0.74438 0.38198 1.00000
  Ni1 Ni 0.70843 0.29157 0.47868 1.00000
  Ni2 Ni 0.74139 0.25861 0.25000 1.00000
  Ni3 Ni 0.29157 0.70843 0.52132 1.00000
  Ni4 Ni 0.29157 0.70843 0.97868 1.00000
  Ni5 Ni 0.25861 0.74139 0.75000 1.00000
  Ni6 Ni 0.70843 0.29157 0.02132 1.00000
  Te1 Te 0.35703 0.64297 0.85179 1.00000
  Te2 Te 0.85657 0.14343 0.45778 1.00000
  Te3 Te 0.64297 0.35703 0.14821 1.00000
  Te4 Te 0.66541 0.33459 0.75000 1.00000
  Te5 Te 0.14343 0.85657 0.95778 1.00000
  Te6 Te 0.14343 0.85657 0.54222 1.00000
  Te7 Te 0.64297 0.35703 0.35179 1.00000
  Te8 Te 0.33459 0.66541 0.25000 1.00000
  Te9 Te 0.85657 0.14343 0.04222 1.00000
  Te10 Te 0.35703 0.64297 0.64821 1.00000
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