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Mn2TcCl8

Alexandria ALEX

Alex-ID: agm006010090 · Space group: C2/m (#12)

Basic Information

Formula
Mn2TcCl8
Alex-ID
agm006010090
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.85
ų
Cell a
6.2732
Å
Cell b
8.3610
Å
Cell c
8.3610
Å
α angle
48.75
°
β angle
93.75
°
γ angle
93.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2TcCl8
Mn
2.00 · 18.2%
Tc
1.00 · 9.1%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0846
eV/atom
Formation energy
-1.2533
eV/atom
Corrected total energy
-52.5218
eV
Raw total energy
-52.5218
eV

Electronic Structure

Indirect band gap
0.4185
eV
Direct band gap
0.4513
eV
DOS at Fermi level
0.3884
Total magnetisation
13.0143
μB

Additional Information

Prototype ID

AB2C8_227_spg12

Decomposition

MnTcCl6 MnCl2

Computed at

2023-09-25 23:23:47

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: agm006010090).

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 agm006010090
data_agm006010090
_cell_length_a     6.27324
_cell_length_b     8.36104
_cell_length_c     8.36104
_cell_angle_alpha  48.74696
_cell_angle_beta   93.74555
_cell_angle_gamma  93.74555
_cell_volume       328.85027
_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
  Mn1 Mn 0.55008 0.84480 0.84480 1.00000
  Mn2 Mn 0.44992 0.15520 0.15520 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.24147 0.82257 0.29837 1.00000
  Cl2 Cl 0.24147 0.29837 0.82257 1.00000
  Cl3 Cl 0.75853 0.17743 0.70163 1.00000
  Cl4 Cl 0.38987 0.29799 0.29799 1.00000
  Cl5 Cl 0.75853 0.70163 0.17743 1.00000
  Cl6 Cl 0.17155 0.86357 0.86357 1.00000
  Cl7 Cl 0.82845 0.13643 0.13643 1.00000
  Cl8 Cl 0.61013 0.70201 0.70201 1.00000
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