RbTb2Ag3Te5

Alexandria ALEX

Alex-ID: agm005234497 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

RbTb2Ag3Te5

Alex-ID

agm005234497

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

690.89

Å³

Cell a

8.4603

Cell b

8.4603

Cell c

18.4997

α angle

90.00

β angle

90.00

γ angle

148.55

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbTb2Ag3Te5

2.00 · 9.1%

4.00 · 18.2%

6.00 · 27.3%

10.00 · 45.5%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.8806

eV/atom

Corrected total energy

-88.3624

Raw total energy

-88.3624

Electronic Structure

Indirect band gap

0.9887

Direct band gap

1.0631

DOS at Fermi level

-0.0138

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D5_8_spg63

Decomposition

RbTb2Ag3Te5

Computed at

2023-05-09 07:10:44.096450

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: agm005234497).

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 agm005234497
data_agm005234497
_cell_length_a     8.46031
_cell_length_b     8.46031
_cell_length_c     18.49969
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.54961
_cell_volume       690.88781
_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 0.55769 0.44231 0.25000 1.00000
  Rb2 Rb 0.44231 0.55769 0.75000 1.00000
  Tb1 Tb 0.69002 0.30998 0.90592 1.00000
  Tb2 Tb 0.30998 0.69002 0.09408 1.00000
  Tb3 Tb 0.69002 0.30998 0.59408 1.00000
  Tb4 Tb 0.30998 0.69002 0.40592 1.00000
  Ag1 Ag 0.83627 0.16373 0.25000 1.00000
  Ag2 Ag 0.16373 0.83627 0.75000 1.00000
  Ag3 Ag 0.08638 0.91362 0.46951 1.00000
  Ag4 Ag 0.91362 0.08638 0.53049 1.00000
  Ag5 Ag 0.08638 0.91362 0.03049 1.00000
  Ag6 Ag 0.91362 0.08638 0.96951 1.00000
  Te1 Te 0.06137 0.93863 0.87849 1.00000
  Te2 Te 0.93863 0.06137 0.12151 1.00000
  Te3 Te 0.06137 0.93863 0.62151 1.00000
  Te4 Te 0.93863 0.06137 0.37849 1.00000
  Te5 Te 0.32334 0.67666 0.92666 1.00000
  Te6 Te 0.67666 0.32334 0.07334 1.00000
  Te7 Te 0.32334 0.67666 0.57334 1.00000
  Te8 Te 0.67666 0.32334 0.42666 1.00000
  Te9 Te 0.23966 0.76034 0.25000 1.00000
  Te10 Te 0.76034 0.23966 0.75000 1.00000

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