RbZr12(Te3As)4

Alexandria ALEX

Alex-ID: agm021059617 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

RbZr12(Te3As)4

Alex-ID

agm021059617

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

820.53

Å³

Cell a

11.7308

Cell b

11.7308

Cell c

11.0807

α angle

61.81

β angle

61.81

γ angle

38.42

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbZr12(Te3As)4

1.00 · 3.4%

12.00 · 41.4%

4.00 · 13.8%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.0222

eV/atom

Corrected total energy

-189.4868

Raw total energy

-189.4868

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

18.6121

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C12D12_0_spg8

Decomposition

RbZr12(Te3As)4

Computed at

2024-08-25 04:56:16.372969

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: agm021059617).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm021059617
data_agm021059617
_cell_length_a     11.73080
_cell_length_b     11.73080
_cell_length_c     11.08068
_cell_angle_alpha  61.80835
_cell_angle_beta   61.80835
_cell_angle_gamma  38.42376
_cell_volume       820.52523
_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 0.62504 0.62504 0.99943 1.00000
  Zr1 Zr 0.37482 0.37482 0.85778 1.00000
  Zr2 Zr 0.87587 0.87587 0.85969 1.00000
  Zr3 Zr 0.55451 0.55451 0.64078 1.00000
  Zr4 Zr 0.05442 0.05442 0.64006 1.00000
  Zr5 Zr 0.44418 0.44418 0.50167 1.00000
  Zr6 Zr 0.94618 0.94618 0.49942 1.00000
  Zr7 Zr 0.12147 0.62538 0.14110 1.00000
  Zr8 Zr 0.62538 0.12147 0.14110 1.00000
  Zr9 Zr 0.94625 0.44461 0.36227 1.00000
  Zr10 Zr 0.44461 0.94625 0.36227 1.00000
  Zr11 Zr 0.05757 0.55472 0.49705 1.00000
  Zr12 Zr 0.55472 0.05757 0.49705 1.00000
  Te1 Te 0.97771 0.97771 0.95003 1.00000
  Te2 Te 0.47538 0.47538 0.94988 1.00000
  Te3 Te 0.10044 0.10044 0.34482 1.00000
  Te4 Te 0.59957 0.59957 0.34868 1.00000
  Te5 Te 0.79976 0.79976 0.70153 1.00000
  Te6 Te 0.29683 0.29683 0.70540 1.00000
  Te7 Te 0.52126 0.02178 0.05062 1.00000
  Te8 Te 0.02178 0.52126 0.05062 1.00000
  Te9 Te 0.39950 0.90101 0.65659 1.00000
  Te10 Te 0.90101 0.39950 0.65659 1.00000
  Te11 Te 0.70389 0.20284 0.29272 1.00000
  Te12 Te 0.20284 0.70389 0.29272 1.00000
  As1 As 0.79135 0.79135 0.33441 1.00000
  As2 As 0.29191 0.29191 0.33279 1.00000
  As3 As 0.70834 0.20840 0.66644 1.00000
  As4 As 0.20840 0.70834 0.66644 1.00000

Get direct link