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Mg(SiTc)2

Alexandria ALEX

Alex-ID: agm002932372 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg(SiTc)2
Alex-ID
agm002932372
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
76.89
ų
Cell a
3.4758
Å
Cell b
3.4758
Å
Cell c
6.8222
Å
α angle
75.24
°
β angle
75.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(SiTc)2
Mg
1.00 · 20.0%
Si
2.00 · 40.0%
Tc
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2639
eV/atom
Formation energy
-0.1529
eV/atom
Corrected total energy
-33.9373
eV
Raw total energy
-33.9373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
4.6152
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

SiTc Mg

Computed at

2023-03-26 06:09:42.372998

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: agm002932372).

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 agm002932372
data_agm002932372
_cell_length_a     3.47584
_cell_length_b     3.47584
_cell_length_c     6.82216
_cell_angle_alpha  75.24146
_cell_angle_beta   75.24146
_cell_angle_gamma  90.00000
_cell_volume       76.88708
_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
  Si1 Si 0.75000 0.25000 0.50000 1.00000
  Si2 Si 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.38748 0.38748 0.22504 1.00000
  Tc2 Tc 0.61252 0.61252 0.77496 1.00000
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