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MgTc2

Alexandria ALEX

Alex-ID: agm005459315 · Space group: C2/m (#12)

Basic Information

Formula
MgTc2
Alex-ID
agm005459315
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
91.99
ų
Cell a
5.1680
Å
Cell b
5.1680
Å
Cell c
6.3896
Å
α angle
70.58
°
β angle
70.58
°
γ angle
35.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTc2
Mg
2.00 · 33.3%
Tc
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2070
eV/atom
Formation energy
0.1846
eV/atom
Corrected total energy
-43.5458
eV
Raw total energy
-43.5458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
4.4312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Mg5Tc24 MgTc

Computed at

2023-03-21 12:48:35.986756

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: agm005459315).

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 agm005459315
data_agm005459315
_cell_length_a     5.16799
_cell_length_b     5.16799
_cell_length_c     6.38956
_cell_angle_alpha  70.57980
_cell_angle_beta   70.57980
_cell_angle_gamma  35.11070
_cell_volume       91.99079
_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 0.33050 0.33050 0.82439 1.00000
  Mg2 Mg 0.66950 0.66950 0.17561 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Tc2 Tc 0.00000 0.00000 0.00000 1.00000
  Tc3 Tc 0.34480 0.34480 0.34103 1.00000
  Tc4 Tc 0.65520 0.65520 0.65897 1.00000
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