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Mg3Tc

Alexandria ALEX

Alex-ID: agm005496151 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Mg3Tc
Alex-ID
agm005496151
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
157.95
ų
Cell a
4.6677
Å
Cell b
4.6677
Å
Cell c
8.3708
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Tc
Mg
6.00 · 75.0%
Tc
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3490
eV/atom
Formation energy
0.3367
eV/atom
Corrected total energy
-27.6057
eV
Raw total energy
-27.6057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0538
eV
DOS at Fermi level
9.4875
Total magnetisation
0.8666
μB

Additional Information

Prototype ID

AB3_66_spg194

Decomposition

MgTc Mg

Computed at

2023-03-19 01:14:05.600096

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: agm005496151).

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 agm005496151
data_agm005496151
_cell_length_a     4.66774
_cell_length_b     4.66774
_cell_length_c     8.37078
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       157.94630
_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 0.66667 0.33333 0.57904 1.00000
  Mg2 Mg 0.33333 0.66667 0.07904 1.00000
  Mg3 Mg 0.33333 0.66667 0.42096 1.00000
  Mg4 Mg 0.66667 0.33333 0.92096 1.00000
  Mg5 Mg 0.00000 0.00000 0.25000 1.00000
  Mg6 Mg 0.00000 0.00000 0.75000 1.00000
  Tc1 Tc 0.66667 0.33333 0.25000 1.00000
  Tc2 Tc 0.33333 0.66667 0.75000 1.00000
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