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RbTbTeBr2O3

Alexandria ALEX

Alex-ID: agm010877352 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
RbTbTeBr2O3
Alex-ID
agm010877352
Elements
5
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
441.79
ų
Cell a
6.8502
Å
Cell b
7.1564
Å
Cell c
9.4618
Å
α angle
97.17
°
β angle
106.26
°
γ angle
88.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTbTeBr2O3
Rb
2.00 · 12.5%
Tb
2.00 · 12.5%
Te
2.00 · 12.5%
Br
4.00 · 25.0%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-2.2217
eV/atom
Corrected total energy
-89.4718
eV
Raw total energy
-85.2581
eV

Electronic Structure

Indirect band gap
3.4702
eV
Direct band gap
3.5053
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E3_12_spg2

Decomposition

Tb7Te4Br3O17 Rb2TeBr6 Tb11Te16BrO48 RbBr

Computed at

2024-11-08 11:37:47.930994

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: agm010877352).

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 agm010877352
data_agm010877352
_cell_length_a     6.85015
_cell_length_b     7.15641
_cell_length_c     9.46182
_cell_angle_alpha  97.16833
_cell_angle_beta   106.25935
_cell_angle_gamma  88.46028
_cell_volume       441.79362
_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 0.73561 0.70811 0.63146 1.00000
  Rb2 Rb 0.26439 0.29189 0.36854 1.00000
  Tb1 Tb 0.63258 0.25132 0.02096 1.00000
  Tb2 Tb 0.36742 0.74868 0.97904 1.00000
  Te1 Te 0.88633 0.75241 0.09968 1.00000
  Te2 Te 0.11367 0.24759 0.90032 1.00000
  Br1 Br 0.75215 0.32448 0.33848 1.00000
  Br2 Br 0.24785 0.67552 0.66152 1.00000
  Br3 Br 0.40172 0.81107 0.29068 1.00000
  Br4 Br 0.59828 0.18893 0.70932 1.00000
  O1 O 0.67687 0.56937 0.01140 1.00000
  O2 O 0.32313 0.43063 0.98860 1.00000
  O3 O 0.68501 0.93555 0.03550 1.00000
  O4 O 0.31499 0.06445 0.96450 1.00000
  O5 O 0.98122 0.26038 0.04981 1.00000
  O6 O 0.01878 0.73962 0.95019 1.00000
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