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Mg2Tc

Alexandria ALEX

Alex-ID: agm005459481 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Tc
Alex-ID
agm005459481
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
110.70
ų
Cell a
5.9849
Å
Cell b
5.9849
Å
Cell c
6.3186
Å
α angle
75.50
°
β angle
75.50
°
γ angle
30.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Tc
Mg
4.00 · 66.7%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1845
eV/atom
Formation energy
0.1681
eV/atom
Corrected total energy
-26.1020
eV
Raw total energy
-26.1020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1796
eV
DOS at Fermi level
3.1986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

MgTc Mg

Computed at

2023-03-21 11:20:22.742879

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: agm005459481).

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 agm005459481
data_agm005459481
_cell_length_a     5.98493
_cell_length_b     5.98493
_cell_length_c     6.31860
_cell_angle_alpha  75.50257
_cell_angle_beta   75.50257
_cell_angle_gamma  30.42701
_cell_volume       110.69743
_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 0.17834 0.17834 0.88719 1.00000
  Mg2 Mg 0.87360 0.87360 0.55152 1.00000
  Mg3 Mg 0.12640 0.12640 0.44848 1.00000
  Mg4 Mg 0.82166 0.82166 0.11281 1.00000
  Tc1 Tc 0.50957 0.50957 0.17811 1.00000
  Tc2 Tc 0.49043 0.49043 0.82189 1.00000
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