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RbMg(TcO4)2

Alexandria ALEX

Alex-ID: agm004874893 · Space group: C2/m (#12)

Basic Information

Formula
RbMg(TcO4)2
Alex-ID
agm004874893
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.29
ų
Cell a
5.5762
Å
Cell b
5.5762
Å
Cell c
8.2192
Å
α angle
87.42
°
β angle
87.42
°
γ angle
62.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMg(TcO4)2
Rb
1.00 · 8.3%
Mg
1.00 · 8.3%
Tc
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-2.2095
eV/atom
Corrected total energy
-89.4734
eV
Raw total energy
-83.8551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0367
eV
DOS at Fermi level
6.2516
Total magnetisation
1.0914
μB

Additional Information

Prototype ID

ABC2D8_820_spg12

Decomposition

Mg(TcO4)2 RbTcO4 MgO TcO2

Computed at

2023-01-04 10:49:54.280942

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: agm004874893).

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 agm004874893
data_agm004874893
_cell_length_a     5.57618
_cell_length_b     5.57618
_cell_length_c     8.21923
_cell_angle_alpha  87.42435
_cell_angle_beta   87.42435
_cell_angle_gamma  62.94563
_cell_volume       227.28538
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.63897 0.63897 0.21101 1.00000
  Tc2 Tc 0.36103 0.36103 0.78899 1.00000
  O1 O 0.71188 0.21260 0.82371 1.00000
  O2 O 0.79114 0.79114 0.08054 1.00000
  O3 O 0.68570 0.68570 0.41365 1.00000
  O4 O 0.31430 0.31430 0.58635 1.00000
  O5 O 0.20886 0.20886 0.91946 1.00000
  O6 O 0.21260 0.71188 0.82371 1.00000
  O7 O 0.78740 0.28812 0.17629 1.00000
  O8 O 0.28812 0.78740 0.17629 1.00000
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