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MgTcBr6

Alexandria ALEX

Alex-ID: agm005791592 · Space group: P-31m (#162)

Basic Information

Formula
MgTcBr6
Alex-ID
agm005791592
Elements
3
Sites
8
Space group
P-31m (#162)
Crystal system
trigonal
Volume
293.40
ų
Cell a
7.2134
Å
Cell b
7.2134
Å
Cell c
6.4950
Å
α angle
90.37
°
β angle
90.37
°
γ angle
119.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTcBr6
Mg
1.00 · 12.5%
Tc
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.7771
eV/atom
Corrected total energy
-28.2145
eV
Raw total energy
-28.2145
eV

Electronic Structure

Indirect band gap
0.8708
eV
Direct band gap
0.8819
eV
DOS at Fermi level
-0.1053
Total magnetisation
2.9660
μB

Additional Information

Prototype ID

ABC6_117_spg162

Decomposition

MgTcBr6

Computed at

2023-07-24 23:31:23.028284

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: agm005791592).

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 agm005791592
data_agm005791592
_cell_length_a     7.21342
_cell_length_b     7.21342
_cell_length_c     6.49501
_cell_angle_alpha  90.36763
_cell_angle_beta   90.36763
_cell_angle_gamma  119.74534
_cell_volume       293.40384
_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 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.28289 0.99896 0.26924 1.00000
  Br2 Br 0.99896 0.28289 0.26924 1.00000
  Br3 Br 0.00104 0.71711 0.73076 1.00000
  Br4 Br 0.71711 0.00104 0.73076 1.00000
  Br5 Br 0.28246 0.28246 0.73661 1.00000
  Br6 Br 0.71754 0.71754 0.26339 1.00000
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