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Tc(I3Br4)2

Alexandria ALEX

Alex-ID: agm072999015 · Space group: P1 (#1)

Basic Information

Formula
Tc(I3Br4)2
Alex-ID
agm072999015
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
863.62
ų
Cell a
10.8188
Å
Cell b
7.9691
Å
Cell c
12.3247
Å
α angle
80.78
°
β angle
65.27
°
γ angle
63.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc(I3Br4)2
Tc
1.00 · 6.7%
I
6.00 · 40.0%
Br
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.1214
eV/atom
Corrected total energy
-34.8707
eV
Raw total energy
-34.8707
eV

Electronic Structure

Indirect band gap
0.6058
eV
Direct band gap
0.6340
eV
DOS at Fermi level
-0.6862
Total magnetisation
2.9035
μB

Additional Information

Prototype ID

AB6C8_1149_spg1

Decomposition

I2Br IBr TcBr4

Computed at

2024-10-05 18:49:06.882476

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: agm072999015).

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 agm072999015
data_agm072999015
_cell_length_a     10.81877
_cell_length_b     7.96914
_cell_length_c     12.32472
_cell_angle_alpha  80.77632
_cell_angle_beta   65.27319
_cell_angle_gamma  63.54066
_cell_volume       863.61942
_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 0.99133 0.14178 0.91816 1.00000
  I1 I 0.57040 0.34145 0.58091 1.00000
  I2 I 0.03593 0.98625 0.71402 1.00000
  I3 I 0.09443 0.51304 0.28361 1.00000
  I4 I 0.45814 0.17021 0.42148 1.00000
  I5 I 0.03485 0.56372 0.05841 1.00000
  I6 I 0.69989 0.41115 0.71293 1.00000
  Br1 Br 0.76207 0.08990 0.02395 1.00000
  Br2 Br 0.23800 0.15721 0.82447 1.00000
  Br3 Br 0.72070 0.90056 0.38223 1.00000
  Br4 Br 0.92765 0.28933 0.11930 1.00000
  Br5 Br 0.86290 0.45863 0.85088 1.00000
  Br6 Br 0.29982 0.67877 0.64960 1.00000
  Br7 Br 0.15519 0.82049 0.98212 1.00000
  Br8 Br 0.14870 0.47751 0.47793 1.00000
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