RbSm2Ag3Te5

Alexandria ALEX

Alex-ID: agm005275637 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

RbSm2Ag3Te5

Alex-ID

agm005275637

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

701.81

Å³

Cell a

8.4556

Cell b

8.4556

Cell c

18.6510

α angle

90.00

β angle

90.00

γ angle

148.25

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbSm2Ag3Te5

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

-0.8953

eV/atom

Corrected total energy

-89.0510

Raw total energy

-89.0510

Electronic Structure

Indirect band gap

0.9500

Direct band gap

1.0641

DOS at Fermi level

-0.0151

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D5_8_spg63

Decomposition

RbSm2Ag3Te5

Computed at

2023-05-09 07:15:24.439189

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: agm005275637).

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 agm005275637
data_agm005275637
_cell_length_a     8.45564
_cell_length_b     8.45564
_cell_length_c     18.65099
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.24516
_cell_volume       701.80531
_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 0.55819 0.44181 0.25000 1.00000
  Rb2 Rb 0.44181 0.55819 0.75000 1.00000
  Sm1 Sm 0.68949 0.31051 0.90629 1.00000
  Sm2 Sm 0.31051 0.68949 0.09371 1.00000
  Sm3 Sm 0.68949 0.31051 0.59371 1.00000
  Sm4 Sm 0.31051 0.68949 0.40629 1.00000
  Ag1 Ag 0.83597 0.16403 0.25000 1.00000
  Ag2 Ag 0.16403 0.83597 0.75000 1.00000
  Ag3 Ag 0.08799 0.91201 0.47195 1.00000
  Ag4 Ag 0.91201 0.08799 0.52805 1.00000
  Ag5 Ag 0.08799 0.91201 0.02805 1.00000
  Ag6 Ag 0.91201 0.08799 0.97195 1.00000
  Te1 Te 0.05906 0.94094 0.87775 1.00000
  Te2 Te 0.94094 0.05906 0.12225 1.00000
  Te3 Te 0.05906 0.94094 0.62225 1.00000
  Te4 Te 0.94094 0.05906 0.37775 1.00000
  Te5 Te 0.32594 0.67406 0.92568 1.00000
  Te6 Te 0.67406 0.32594 0.07432 1.00000
  Te7 Te 0.32594 0.67406 0.57432 1.00000
  Te8 Te 0.67406 0.32594 0.42568 1.00000
  Te9 Te 0.23981 0.76019 0.25000 1.00000
  Te10 Te 0.76019 0.23981 0.75000 1.00000

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