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Rb2TaTe4

Alexandria ALEX

Alex-ID: agm005990780 · Space group: P2_1/m (#11)

Basic Information

Formula
Rb2TaTe4
Alex-ID
agm005990780
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
594.38
ų
Cell a
7.6687
Å
Cell b
9.3778
Å
Cell c
9.1232
Å
α angle
115.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TaTe4
Rb
4.00 · 28.6%
Ta
2.00 · 14.3%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1509
eV/atom
Formation energy
-0.5362
eV/atom
Corrected total energy
-60.2157
eV
Raw total energy
-60.2157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1192_spg11

Decomposition

TaTe4 Rb3TaTe4

Computed at

2023-10-19 20:45:37

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: agm005990780).

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 agm005990780
data_agm005990780
_cell_length_a     7.66873
_cell_length_b     9.37776
_cell_length_c     9.12323
_cell_angle_alpha  115.05200
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       594.37866
_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 0.25000 0.31749 0.11500 1.00000
  Rb2 Rb 0.75000 0.68251 0.88500 1.00000
  Rb3 Rb 0.75000 0.06090 0.66086 1.00000
  Rb4 Rb 0.25000 0.93910 0.33914 1.00000
  Ta1 Ta 0.25000 0.60762 0.64186 1.00000
  Ta2 Ta 0.75000 0.39238 0.35814 1.00000
  Te1 Te 0.48298 0.34295 0.54634 1.00000
  Te2 Te 0.25000 0.60609 0.93215 1.00000
  Te3 Te 0.75000 0.39391 0.06785 1.00000
  Te4 Te 0.01702 0.34295 0.54634 1.00000
  Te5 Te 0.75000 0.07236 0.24492 1.00000
  Te6 Te 0.98298 0.65705 0.45366 1.00000
  Te7 Te 0.51702 0.65705 0.45366 1.00000
  Te8 Te 0.25000 0.92764 0.75508 1.00000
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