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CsTcCl3

Alexandria ALEX

Alex-ID: agm005756364 · Space group: P2_1/m (#11)

Basic Information

Formula
CsTcCl3
Alex-ID
agm005756364
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
301.90
ų
Cell a
5.1571
Å
Cell b
8.4963
Å
Cell c
8.0668
Å
α angle
121.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTcCl3
Cs
2.00 · 20.0%
Tc
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3992
eV/atom
Formation energy
-1.2111
eV/atom
Corrected total energy
-42.0791
eV
Raw total energy
-42.0791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
3.6763
Total magnetisation
2.9637
μB

Additional Information

Prototype ID

ABC3_3965_spg11

Decomposition

Cs2TcCl6 Tc

Computed at

2023-07-03 08:23:30.803720

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: agm005756364).

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 agm005756364
data_agm005756364
_cell_length_a     5.15706
_cell_length_b     8.49626
_cell_length_c     8.06679
_cell_angle_alpha  121.33579
_cell_angle_beta   90.00004
_cell_angle_gamma  90.00003
_cell_volume       301.89550
_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 0.69550 0.04652 0.44677 1.00000
  Cs2 Cs 0.19550 0.37505 0.10731 1.00000
  Tc1 Tc 0.69550 0.71460 0.77817 1.00000
  Tc2 Tc 0.19550 0.70696 0.77590 1.00000
  Cl1 Cl 0.19550 0.95186 0.10136 1.00000
  Cl2 Cl 0.19550 0.38414 0.66651 1.00000
  Cl3 Cl 0.19550 0.82746 0.57062 1.00000
  Cl4 Cl 0.69550 0.03742 0.88757 1.00000
  Cl5 Cl 0.69550 0.59410 0.98346 1.00000
  Cl6 Cl 0.69550 0.46970 0.45272 1.00000
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