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Rb3TcH7

Alexandria ALEX

Alex-ID: agm006452277 · Space group: Fmm2 (#42)

Basic Information

Formula
Rb3TcH7
Alex-ID
agm006452277
Elements
3
Sites
11
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
175.24
ų
Cell a
6.3857
Å
Cell b
6.3857
Å
Cell c
6.3198
Å
α angle
57.92
°
β angle
57.92
°
γ angle
87.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3TcH7
H
7.00 · 63.6%
Tc
1.00 · 9.1%
Rb
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
-0.2188
eV/atom
Corrected total energy
-38.3534
eV
Raw total energy
-38.3534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.1705
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB3C7_7_spg8

Decomposition

Rb3TcH8 Tc RbH

Computed at

2023-12-29 22:06:54

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: agm006452277).

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 agm006452277
data_agm006452277
_cell_length_a     6.38571
_cell_length_b     6.38571
_cell_length_c     6.31984
_cell_angle_alpha  57.92322
_cell_angle_beta   57.92322
_cell_angle_gamma  87.04249
_cell_volume       175.24043
_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
  H1 H 0.16131 0.16131 0.02124 1.00000
  H2 H 0.72176 0.10117 0.13114 1.00000
  H3 H 0.02115 0.24106 0.69272 1.00000
  H4 H 0.10117 0.72176 0.13114 1.00000
  H5 H 0.76427 0.76427 0.42583 1.00000
  H6 H 0.24106 0.02115 0.69272 1.00000
  H7 H 0.77267 0.77267 0.01996 1.00000
  Tc1 Tc 0.96717 0.96717 0.02021 1.00000
  Rb1 Rb 0.71227 0.21213 0.53025 1.00000
  Rb2 Rb 0.45005 0.45005 0.05455 1.00000
  Rb3 Rb 0.21213 0.71227 0.53025 1.00000
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