Rb3ScTe3

Alexandria ALEX

Alex-ID: agm012872093 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Rb3ScTe3

Alex-ID

agm012872093

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,276.63

Å³

Cell a

9.1475

Cell b

15.0005

Cell c

11.6855

α angle

90.00

β angle

127.23

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb3ScTe3

12.00 · 42.9%

4.00 · 14.3%

12.00 · 42.9%

Energy & Stability

Energy above hull

0.0038

eV/atom

Formation energy

-1.1502

eV/atom

Corrected total energy

-106.8426

Raw total energy

-106.8426

Electronic Structure

Indirect band gap

1.8041

Direct band gap

1.8185

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C3_64_spg14

Decomposition

Rb3ScTe3

Computed at

2024-12-07 22:22:22

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: agm012872093).

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 agm012872093
data_agm012872093
_cell_length_a     9.14752
_cell_length_b     15.00047
_cell_length_c     11.68546
_cell_angle_alpha  90.00000
_cell_angle_beta   127.23337
_cell_angle_gamma  90.00000
_cell_volume       1276.62779
_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 0.32602 0.10668 0.60329 1.00000
  Rb2 Rb 0.67398 0.60668 0.89671 1.00000
  Rb3 Rb 0.67398 0.89332 0.39671 1.00000
  Rb4 Rb 0.32602 0.39332 0.10329 1.00000
  Rb5 Rb 0.37346 0.38299 0.52637 1.00000
  Rb6 Rb 0.62654 0.88299 0.97363 1.00000
  Rb7 Rb 0.62654 0.61701 0.47363 1.00000
  Rb8 Rb 0.37346 0.11701 0.02637 1.00000
  Rb9 Rb 0.84177 0.18228 0.55602 1.00000
  Rb10 Rb 0.15823 0.68228 0.94398 1.00000
  Rb11 Rb 0.15823 0.81772 0.44398 1.00000
  Rb12 Rb 0.84177 0.31772 0.05602 1.00000
  Sc1 Sc 0.05383 0.43487 0.65909 1.00000
  Sc2 Sc 0.94617 0.93487 0.84091 1.00000
  Sc3 Sc 0.94617 0.56513 0.34091 1.00000
  Sc4 Sc 0.05383 0.06513 0.15909 1.00000
  Te1 Te 0.17370 0.89561 0.13878 1.00000
  Te2 Te 0.82630 0.39561 0.36122 1.00000
  Te3 Te 0.82630 0.10439 0.86122 1.00000
  Te4 Te 0.17370 0.60439 0.63878 1.00000
  Te5 Te 0.13818 0.95000 0.73014 1.00000
  Te6 Te 0.86182 0.45000 0.76986 1.00000
  Te7 Te 0.86182 0.05000 0.26986 1.00000
  Te8 Te 0.13818 0.55000 0.23014 1.00000
  Te9 Te 0.32494 0.30610 0.80236 1.00000
  Te10 Te 0.67506 0.80610 0.69764 1.00000
  Te11 Te 0.67506 0.69390 0.19764 1.00000
  Te12 Te 0.32494 0.19390 0.30236 1.00000

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