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Tc3H9I2

Alexandria ALEX

Alex-ID: agm006200715 · Space group: P1 (#1)

Basic Information

Formula
Tc3H9I2
Alex-ID
agm006200715
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
180.96
ų
Cell a
4.0591
Å
Cell b
6.2708
Å
Cell c
8.0135
Å
α angle
112.50
°
β angle
84.94
°
γ angle
106.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc3H9I2
Tc
3.00 · 21.4%
H
9.00 · 64.3%
I
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2435
eV/atom
Formation energy
0.1311
eV/atom
Corrected total energy
-61.5202
eV
Raw total energy
-61.5202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0863
eV
DOS at Fermi level
3.6330
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1554_spg1

Decomposition

H6I Tc4H3 TcI4

Computed at

2024-02-22 03:29:41

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: agm006200715).

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 agm006200715
data_agm006200715
_cell_length_a     4.05914
_cell_length_b     6.27076
_cell_length_c     8.01349
_cell_angle_alpha  112.49545
_cell_angle_beta   84.94123
_cell_angle_gamma  106.17487
_cell_volume       180.95530
_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
  Tc1 Tc 0.40664 0.75067 0.06526 1.00000
  Tc2 Tc 0.15713 0.06577 0.03738 1.00000
  Tc3 Tc 0.67562 0.33397 0.96079 1.00000
  H1 H 0.28632 0.05809 0.83152 1.00000
  H2 H 0.84865 0.26154 0.11649 1.00000
  H3 H 0.97046 0.59353 0.08728 1.00000
  H4 H 0.25892 0.79947 0.88059 1.00000
  H5 H 0.91313 0.09286 0.87623 1.00000
  H6 H 0.74484 0.81982 0.92967 1.00000
  H7 H 0.74291 0.96860 0.19090 1.00000
  H8 H 0.28515 0.99693 0.23112 1.00000
  H9 H 0.47498 0.50182 0.87862 1.00000
  I1 I 0.44627 0.54001 0.30390 1.00000
  I2 I 0.78900 0.21691 0.61025 1.00000
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