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CsTcAuI6

Alexandria ALEX

Alex-ID: agm005099660 · Space group: P1 (#1)

Basic Information

Formula
CsTcAuI6
Alex-ID
agm005099660
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
439.65
ų
Cell a
8.4558
Å
Cell b
11.3914
Å
Cell c
8.0916
Å
α angle
120.28
°
β angle
121.17
°
γ angle
42.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTcAuI6
Cs
1.00 · 11.1%
Tc
1.00 · 11.1%
Au
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-0.3850
eV/atom
Corrected total energy
-27.2651
eV
Raw total energy
-27.2651
eV

Electronic Structure

Indirect band gap
0.8445
eV
Direct band gap
0.8664
eV
DOS at Fermi level
-0.2418
Total magnetisation
2.9158
μB

Additional Information

Prototype ID

ABCD6_606_spg1

Decomposition

Cs2TcI6 TcI4 AuI

Computed at

2022-12-22 19:27:07.357155

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: agm005099660).

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 agm005099660
data_agm005099660
_cell_length_a     8.45575
_cell_length_b     11.39135
_cell_length_c     8.09157
_cell_angle_alpha  120.27871
_cell_angle_beta   121.16949
_cell_angle_gamma  42.41698
_cell_volume       439.64567
_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
  Cs1 Cs 0.90591 0.05761 0.13925 1.00000
  Tc1 Tc 0.36986 0.30781 0.48583 1.00000
  Au1 Au 0.61707 0.80500 0.46771 1.00000
  I1 I 0.87173 0.47714 0.27757 1.00000
  I2 I 0.34938 0.13839 0.64136 1.00000
  I3 I 0.84790 0.11584 0.65667 1.00000
  I4 I 0.23577 0.55921 0.81871 1.00000
  I5 I 0.35495 0.49221 0.36017 1.00000
  I6 I 0.44718 0.04685 0.15264 1.00000
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