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Mg2TcCl8

Alexandria ALEX

Alex-ID: agm006002136 · Space group: C2/m (#12)

Basic Information

Formula
Mg2TcCl8
Alex-ID
agm006002136
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.05
ų
Cell a
6.2307
Å
Cell b
8.4142
Å
Cell c
8.4142
Å
α angle
47.27
°
β angle
94.13
°
γ angle
94.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2TcCl8
Mg
2.00 · 18.2%
Tc
1.00 · 9.1%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1211
eV/atom
Formation energy
-1.6403
eV/atom
Corrected total energy
-41.6296
eV
Raw total energy
-41.6296
eV

Electronic Structure

Indirect band gap
0.8243
eV
Direct band gap
0.8741
eV
DOS at Fermi level
-0.0717
Total magnetisation
2.8926
μB

Additional Information

Prototype ID

AB2C8_227_spg12

Decomposition

MgTcCl6 MgCl2

Computed at

2023-09-27 00:03:52

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: agm006002136).

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 agm006002136
data_agm006002136
_cell_length_a     6.23075
_cell_length_b     8.41422
_cell_length_c     8.41421
_cell_angle_alpha  47.27242
_cell_angle_beta   94.12664
_cell_angle_gamma  94.12655
_cell_volume       323.04796
_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
  Mg1 Mg 0.54958 0.84583 0.84583 1.00000
  Mg2 Mg 0.45042 0.15417 0.15417 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.24601 0.30141 0.81790 1.00000
  Cl2 Cl 0.75399 0.18210 0.69859 1.00000
  Cl3 Cl 0.16641 0.86528 0.86528 1.00000
  Cl4 Cl 0.83359 0.13472 0.13472 1.00000
  Cl5 Cl 0.24601 0.81790 0.30141 1.00000
  Cl6 Cl 0.75399 0.69859 0.18210 1.00000
  Cl7 Cl 0.60872 0.70303 0.70303 1.00000
  Cl8 Cl 0.39128 0.29697 0.29697 1.00000
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