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Rb3Te3As

Alexandria ALEX

Alex-ID: agm045173574 · Space group: P2_1/m (#11)

Basic Information

Formula
Rb3Te3As
Alex-ID
agm045173574
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
609.27
ų
Cell a
6.1634
Å
Cell b
7.5518
Å
Cell c
13.1083
Å
α angle
90.04
°
β angle
90.15
°
γ angle
93.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Te3As
Rb
6.00 · 42.9%
Te
6.00 · 42.9%
As
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.7368
eV/atom
Corrected total energy
-44.2700
eV
Raw total energy
-44.2700
eV

Electronic Structure

Indirect band gap
0.9257
eV
Direct band gap
0.9742
eV
DOS at Fermi level
-0.0448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_35_spg11

Decomposition

Rb3Te3As

Computed at

2025-01-30 18:49:30

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: agm045173574).

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 agm045173574
data_agm045173574
_cell_length_a     6.16339
_cell_length_b     7.55185
_cell_length_c     13.10829
_cell_angle_alpha  90.04033
_cell_angle_beta   90.15100
_cell_angle_gamma  93.02560
_cell_volume       609.27222
_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 0.22594 0.82732 0.53309 1.00000
  Rb2 Rb 0.77406 0.17268 0.46691 1.00000
  Rb3 Rb 0.22384 0.82703 0.96764 1.00000
  Rb4 Rb 0.77616 0.17297 0.03236 1.00000
  Rb5 Rb 0.20900 0.50901 0.25042 1.00000
  Rb6 Rb 0.79100 0.49099 0.74958 1.00000
  Te1 Te 0.70999 0.65403 0.41068 1.00000
  Te2 Te 0.29001 0.34597 0.58932 1.00000
  Te3 Te 0.15064 0.99972 0.25035 1.00000
  Te4 Te 0.84936 0.00028 0.74965 1.00000
  Te5 Te 0.29160 0.34636 0.91046 1.00000
  Te6 Te 0.70840 0.65364 0.08954 1.00000
  As1 As 0.26041 0.13382 0.74986 1.00000
  As2 As 0.73959 0.86618 0.25014 1.00000
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