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Rb3TeF

Alexandria ALEX

Alex-ID: agm003064355 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Rb3TeF
Alex-ID
agm003064355
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
358.35
ų
Cell a
6.0434
Å
Cell b
6.0434
Å
Cell c
11.3293
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3TeF
Te
2.00 · 20.0%
Rb
6.00 · 60.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1496
eV/atom
Formation energy
-1.6204
eV/atom
Corrected total energy
-31.1342
eV
Raw total energy
-31.1342
eV

Electronic Structure

Indirect band gap
2.1942
eV
Direct band gap
2.3755
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1086_spg194

Decomposition

Rb3TeF

Computed at

2016-01-25 06:07:38

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: agm003064355).

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 agm003064355
data_agm003064355
_cell_length_a     6.04345
_cell_length_b     6.04345
_cell_length_c     11.32931
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       358.34671
_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
  Te1 Te 0.33333 0.66667 0.75000 1.00000
  Te2 Te 0.66667 0.33333 0.25000 1.00000
  Rb1 Rb 0.00000 0.00000 0.25000 1.00000
  Rb2 Rb 0.00000 0.00000 0.75000 1.00000
  Rb3 Rb 0.33333 0.66667 0.06995 1.00000
  Rb4 Rb 0.33333 0.66667 0.43005 1.00000
  Rb5 Rb 0.66667 0.33333 0.56995 1.00000
  Rb6 Rb 0.66667 0.33333 0.93005 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
  F2 F 0.00000 0.00000 0.50000 1.00000
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