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Na5(TcH6)2

Alexandria ALEX

Alex-ID: agm005646209 · Space group: Immm (#71)

Basic Information

Formula
Na5(TcH6)2
Alex-ID
agm005646209
Elements
3
Sites
19
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
188.83
ų
Cell a
7.5257
Å
Cell b
6.3342
Å
Cell c
6.3342
Å
α angle
58.76
°
β angle
53.54
°
γ angle
53.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5(TcH6)2
Na
5.00 · 26.3%
Tc
2.00 · 10.5%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0848
eV/atom
Formation energy
-0.2068
eV/atom
Corrected total energy
-70.1337
eV
Raw total energy
-70.1337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_323_spg139

Decomposition

Na3TcH8 Tc NaH

Computed at

2023-06-23 07:00:02.503742

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: agm005646209).

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 agm005646209
data_agm005646209
_cell_length_a     7.52571
_cell_length_b     6.33424
_cell_length_c     6.33424
_cell_angle_alpha  58.76458
_cell_angle_beta   53.54096
_cell_angle_gamma  53.54097
_cell_volume       188.82785
_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
  Na1 Na 0.95018 0.27542 0.27542 1.00000
  Na2 Na 0.49886 0.27489 0.27489 1.00000
  Na3 Na 0.50000 0.00000 0.00000 1.00000
  Na4 Na 0.50114 0.72511 0.72511 1.00000
  Na5 Na 0.04982 0.72458 0.72458 1.00000
  Tc1 Tc 1.00000 0.75009 0.24991 1.00000
  Tc2 Tc 0.00000 0.24991 0.75009 1.00000
  H1 H 0.11105 0.88895 0.88895 1.00000
  H2 H 0.22055 0.05710 0.50173 1.00000
  H3 H 0.22055 0.50173 0.05710 1.00000
  H4 H 0.76315 0.22445 0.77572 1.00000
  H5 H 0.76315 0.77572 0.22445 1.00000
  H6 H 0.88020 0.50003 0.50003 1.00000
  H7 H 0.11980 0.49997 0.49997 1.00000
  H8 H 0.23685 0.77555 0.22428 1.00000
  H9 H 0.23685 0.22428 0.77555 1.00000
  H10 H 0.77945 0.94290 0.49827 1.00000
  H11 H 0.77945 0.49827 0.94290 1.00000
  H12 H 0.88895 0.11105 0.11105 1.00000
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