Navigation

HEAS Data Platform · Materials Science Database

Tc5Cl3

Alexandria ALEX

Alex-ID: agm005520173 · Space group: P1 (#1)

Basic Information

Formula
Tc5Cl3
Alex-ID
agm005520173
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
333.26
ų
Cell a
8.0358
Å
Cell b
8.7977
Å
Cell c
7.1430
Å
α angle
94.71
°
β angle
94.97
°
γ angle
137.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc5Cl3
Tc
10.00 · 62.5%
Cl
6.00 · 37.5%

Energy & Stability

Energy above hull
0.5529
eV/atom
Formation energy
-0.0255
eV/atom
Corrected total energy
-111.5915
eV
Raw total energy
-111.5915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0716
eV
DOS at Fermi level
10.4465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_527_spg1

Decomposition

TcCl3 Tc

Computed at

2023-07-17 03:06:57

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: agm005520173).

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 agm005520173
data_agm005520173
_cell_length_a     8.03581
_cell_length_b     8.79773
_cell_length_c     7.14297
_cell_angle_alpha  94.70685
_cell_angle_beta   94.96954
_cell_angle_gamma  137.28273
_cell_volume       333.25937
_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 0.13451 0.68508 0.51981 1.00000
  Tc2 Tc 0.69714 0.22098 0.37136 1.00000
  Tc3 Tc 0.54959 0.08140 0.71210 1.00000
  Tc4 Tc 0.26516 0.79410 0.20930 1.00000
  Tc5 Tc 0.81103 0.57755 0.27612 1.00000
  Tc6 Tc 0.02570 0.38449 0.68716 1.00000
  Tc7 Tc 0.29207 0.04720 0.43076 1.00000
  Tc8 Tc 0.58703 0.88981 0.47647 1.00000
  Tc9 Tc 0.22826 0.47244 0.41928 1.00000
  Tc10 Tc 0.73283 0.45866 0.64111 1.00000
  Cl1 Cl 0.93963 0.74131 0.96045 1.00000
  Cl2 Cl 0.31383 0.30969 0.19772 1.00000
  Cl3 Cl 0.37327 0.39186 0.67117 1.00000
  Cl4 Cl 0.85504 0.85366 0.45265 1.00000
  Cl5 Cl 0.40579 0.77482 0.91451 1.00000
  Cl6 Cl 0.78245 0.31686 0.06003 1.00000
Get direct link