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NaInTcH6

Alexandria ALEX

Alex-ID: agm007124486 · Space group: P1 (#1)

Basic Information

Formula
NaInTcH6
Alex-ID
agm007124486
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
106.44
ų
Cell a
4.8710
Å
Cell b
4.8681
Å
Cell c
5.8579
Å
α angle
93.58
°
β angle
111.49
°
γ angle
120.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaInTcH6
Na
1.00 · 11.1%
In
1.00 · 11.1%
Tc
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0940
eV/atom
Formation energy
-0.1117
eV/atom
Corrected total energy
-34.8988
eV
Raw total energy
-34.8988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_368_spg1

Decomposition

InH2 Tc4H3 Na2TcH9 In

Computed at

2024-10-14 13:31:03.736314

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: agm007124486).

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 agm007124486
data_agm007124486
_cell_length_a     4.87103
_cell_length_b     4.86815
_cell_length_c     5.85791
_cell_angle_alpha  93.57643
_cell_angle_beta   111.48824
_cell_angle_gamma  120.11981
_cell_volume       106.44177
_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 0.81430 0.86891 0.14300 1.00000
  In1 In 0.78186 0.34320 0.56540 1.00000
  Tc1 Tc 0.36946 0.68373 0.49584 1.00000
  H1 H 0.35088 0.82717 0.24123 1.00000
  H2 H 0.17392 0.87911 0.49685 1.00000
  H3 H 0.46284 0.89420 0.78439 1.00000
  H4 H 0.67604 0.63075 0.73491 1.00000
  H5 H 0.40873 0.43633 0.29621 1.00000
  H6 H 0.96204 0.43683 0.24208 1.00000
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