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TcAg3I8

Alexandria ALEX

Alex-ID: agm005996993 · Space group: C222 (#21)

Basic Information

Formula
TcAg3I8
Alex-ID
agm005996993
Elements
3
Sites
12
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
440.15
ų
Cell a
7.3202
Å
Cell b
7.3202
Å
Cell c
8.7641
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcAg3I8
Tc
1.00 · 8.3%
Ag
3.00 · 25.0%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0483
eV/atom
Formation energy
-0.1080
eV/atom
Corrected total energy
-32.6163
eV
Raw total energy
-32.6163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
10.7897
Total magnetisation
2.4592
μB

Additional Information

Prototype ID

AB3C8_54_spg21

Decomposition

AgI I TcI4

Computed at

2023-09-12 21:49:14

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: agm005996993).

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 agm005996993
data_agm005996993
_cell_length_a     7.32023
_cell_length_b     7.32023
_cell_length_c     8.76413
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.41145
_cell_volume       440.14567
_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 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.50000 0.23933 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.00000 0.76067 1.00000
  I1 I 0.72808 0.27192 0.50000 1.00000
  I2 I 0.73378 0.26622 0.00000 1.00000
  I3 I 0.72808 0.73999 0.71881 1.00000
  I4 I 0.73999 0.72808 0.28119 1.00000
  I5 I 0.26001 0.27192 0.28119 1.00000
  I6 I 0.27192 0.26001 0.71881 1.00000
  I7 I 0.26622 0.73378 0.00000 1.00000
  I8 I 0.27192 0.72808 0.50000 1.00000
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