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In2TcH7

Alexandria ALEX

Alex-ID: agm006206753 · Space group: R-3m (#166)

Basic Information

Formula
In2TcH7
Alex-ID
agm006206753
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
105.91
ų
Cell a
4.6652
Å
Cell b
4.6658
Å
Cell c
6.2294
Å
α angle
111.98
°
β angle
68.02
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2TcH7
H
7.00 · 70.0%
Tc
1.00 · 10.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
0.0271
eV/atom
Corrected total energy
-38.3129
eV
Raw total energy
-38.3129
eV

Electronic Structure

Indirect band gap
1.6936
eV
Direct band gap
1.9955
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

InH10 Tc4H3 InH2

Computed at

2023-12-29 04:09:39

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: agm006206753).

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 agm006206753
data_agm006206753
_cell_length_a     4.66517
_cell_length_b     4.66582
_cell_length_c     6.22944
_cell_angle_alpha  111.97861
_cell_angle_beta   68.02447
_cell_angle_gamma  119.98836
_cell_volume       105.90982
_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 0.05141 0.73076 0.21573 1.00000
  H2 H 0.89506 0.98067 0.77775 1.00000
  H3 H 0.34861 0.43426 0.77802 1.00000
  H4 H 0.05174 0.27713 0.21543 1.00000
  H5 H 0.47328 0.85560 0.49685 1.00000
  H6 H 0.59795 0.27723 0.21549 1.00000
  H7 H 0.89460 0.43445 0.77843 1.00000
  Tc1 Tc 0.97333 0.35566 0.99682 1.00000
  In1 In 0.36287 0.96602 0.82760 1.00000
  In2 In 0.58356 0.74559 0.16605 1.00000
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