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In2Tc2H5

Alexandria ALEX

Alex-ID: agm007134380 · Space group: Imma (#74)

Basic Information

Formula
In2Tc2H5
Alex-ID
agm007134380
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
176.07
ų
Cell a
7.5589
Å
Cell b
7.5589
Å
Cell c
4.6449
Å
α angle
72.11
°
β angle
72.11
°
γ angle
44.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Tc2H5
In
4.00 · 22.2%
Tc
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2077
eV/atom
Formation energy
0.1392
eV/atom
Corrected total energy
-82.4347
eV
Raw total energy
-82.4346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4977
Total magnetisation
0.0081
μB

Additional Information

Prototype ID

A2B2C5_283_spg74

Decomposition

Tc4H3 In InH2

Computed at

2024-01-27 21:35:36.725915

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: agm007134380).

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 agm007134380
data_agm007134380
_cell_length_a     7.55885
_cell_length_b     7.55885
_cell_length_c     4.64494
_cell_angle_alpha  72.10515
_cell_angle_beta   72.10515
_cell_angle_gamma  44.69877
_cell_volume       176.07000
_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
  In1 In 0.06083 0.70073 0.36921 1.00000
  In2 In 0.93917 0.29927 0.63079 1.00000
  In3 In 0.70073 0.06083 0.86921 1.00000
  In4 In 0.29927 0.93917 0.13079 1.00000
  Tc1 Tc 0.00000 0.50000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.50000 1.00000
  Tc3 Tc 0.25712 0.74288 0.75000 1.00000
  Tc4 Tc 0.74288 0.25712 0.25000 1.00000
  H1 H 0.73537 0.73534 0.76463 1.00000
  H2 H 0.26466 0.26463 0.73537 1.00000
  H3 H 0.73534 0.73537 0.26463 1.00000
  H4 H 0.26463 0.26466 0.23537 1.00000
  H5 H 0.25748 0.49706 0.87256 1.00000
  H6 H 0.74252 0.50294 0.12744 1.00000
  H7 H 0.49706 0.25748 0.37256 1.00000
  H8 H 0.50294 0.74252 0.62744 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
  H10 H 0.50000 0.50000 0.50000 1.00000
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