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RbTc2BO8

Alexandria ALEX

Alex-ID: agm004884544 · Space group: C2/m (#12)

Basic Information

Formula
RbTc2BO8
Alex-ID
agm004884544
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.66
ų
Cell a
3.7814
Å
Cell b
3.7814
Å
Cell c
13.4817
Å
α angle
78.28
°
β angle
78.28
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTc2BO8
Rb
1.00 · 8.3%
Tc
2.00 · 16.7%
B
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2235
eV/atom
Formation energy
-1.9833
eV/atom
Corrected total energy
-91.8422
eV
Raw total energy
-86.2239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
5.1359
Total magnetisation
1.3196
μB

Additional Information

Prototype ID

ABC2D8_342_spg12

Decomposition

RbB9O14 Tc2O7 TcO2 RbTcO4

Computed at

2023-03-24 09:45:36.961395

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: agm004884544).

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 agm004884544
data_agm004884544
_cell_length_a     3.78141
_cell_length_b     3.78141
_cell_length_c     13.48173
_cell_angle_alpha  78.27702
_cell_angle_beta   78.27702
_cell_angle_gamma  89.93853
_cell_volume       184.65568
_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 0.00000 0.00000 0.50000 1.00000
  Tc1 Tc 0.67755 0.67755 0.24626 1.00000
  Tc2 Tc 0.32245 0.32245 0.75374 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  O1 O 0.81179 0.31364 0.76265 1.00000
  O2 O 0.80359 0.80359 0.07886 1.00000
  O3 O 0.58452 0.58452 0.38522 1.00000
  O4 O 0.41548 0.41548 0.61478 1.00000
  O5 O 0.19641 0.19641 0.92114 1.00000
  O6 O 0.31364 0.81179 0.76265 1.00000
  O7 O 0.68636 0.18821 0.23735 1.00000
  O8 O 0.18821 0.68636 0.23735 1.00000
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