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Rb2Tc2H7

Alexandria ALEX

Alex-ID: agm006342385 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Tc2H7
Alex-ID
agm006342385
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.91
ų
Cell a
4.4649
Å
Cell b
4.4649
Å
Cell c
9.9436
Å
α angle
89.50
°
β angle
89.50
°
γ angle
118.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Tc2H7
Rb
2.00 · 18.2%
Tc
2.00 · 18.2%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2285
eV/atom
Formation energy
-0.0535
eV/atom
Corrected total energy
-45.9336
eV
Raw total energy
-45.9336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_131_spg12

Decomposition

Rb3TcH8 Rb2TcH9 Tc

Computed at

2024-02-24 19:43:01

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: agm006342385).

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 agm006342385
data_agm006342385
_cell_length_a     4.46490
_cell_length_b     4.46490
_cell_length_c     9.94363
_cell_angle_alpha  89.49588
_cell_angle_beta   89.49588
_cell_angle_gamma  118.66612
_cell_volume       173.90648
_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 0.99135 0.99135 0.18482 1.00000
  Rb2 Rb 0.00865 0.00865 0.81518 1.00000
  Tc1 Tc 0.65631 0.34369 0.50000 1.00000
  Tc2 Tc 0.34369 0.65631 0.50000 1.00000
  H1 H 0.55586 0.98746 0.62091 1.00000
  H2 H 0.01254 0.44414 0.37909 1.00000
  H3 H 0.44414 0.01254 0.37909 1.00000
  H4 H 0.98746 0.55586 0.62091 1.00000
  H5 H 0.50000 0.50000 0.00000 1.00000
  H6 H 0.74350 0.74350 0.42187 1.00000
  H7 H 0.25650 0.25650 0.57813 1.00000
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