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TcHI3

Alexandria ALEX

Alex-ID: agm005774197 · Space group: C2/c (#15)

Basic Information

Formula
TcHI3
Alex-ID
agm005774197
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
868.85
ų
Cell a
10.7940
Å
Cell b
10.7940
Å
Cell c
7.7154
Å
α angle
79.95
°
β angle
79.95
°
γ angle
92.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcHI3
Tc
4.00 · 20.0%
H
4.00 · 20.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.0414
eV/atom
Corrected total energy
-73.8523
eV
Raw total energy
-73.8523
eV

Electronic Structure

Indirect band gap
0.6965
eV
Direct band gap
0.7563
eV
DOS at Fermi level
-0.3090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8099_spg15

Decomposition

H6I Tc4H3 TcI4

Computed at

2023-07-09 11:11:14.660736

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: agm005774197).

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 agm005774197
data_agm005774197
_cell_length_a     10.79400
_cell_length_b     10.79400
_cell_length_c     7.71536
_cell_angle_alpha  79.94764
_cell_angle_beta   79.94764
_cell_angle_gamma  92.61012
_cell_volume       868.85030
_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 0.07034 0.92966 0.75000 1.00000
  Tc2 Tc 0.92966 0.07034 0.25000 1.00000
  Tc3 Tc 0.93005 0.06995 0.75000 1.00000
  Tc4 Tc 0.06995 0.93005 0.25000 1.00000
  H1 H 0.59632 0.40082 0.99220 1.00000
  H2 H 0.59918 0.40368 0.50780 1.00000
  H3 H 0.40368 0.59918 0.00780 1.00000
  H4 H 0.40082 0.59632 0.49220 1.00000
  I1 I 0.23965 0.00633 0.43981 1.00000
  I2 I 0.99367 0.76035 0.06019 1.00000
  I3 I 0.76035 0.99367 0.56019 1.00000
  I4 I 0.00633 0.23965 0.93981 1.00000
  I5 I 0.75908 0.99662 0.05958 1.00000
  I6 I 0.00338 0.24092 0.44042 1.00000
  I7 I 0.24092 0.00338 0.94042 1.00000
  I8 I 0.99662 0.75908 0.55958 1.00000
  I9 I 0.48409 0.29282 0.55356 1.00000
  I10 I 0.70718 0.51591 0.94644 1.00000
  I11 I 0.51591 0.70718 0.44644 1.00000
  I12 I 0.29282 0.48409 0.05356 1.00000
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