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Mg3Tc2

Alexandria ALEX

Alex-ID: agm005411065 · Space group: P-3m1 (#164)

Basic Information

Formula
Mg3Tc2
Alex-ID
agm005411065
Elements
2
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
98.20
ų
Cell a
4.5246
Å
Cell b
4.5246
Å
Cell c
5.5388
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Tc2
Mg
3.00 · 60.0%
Tc
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3516
eV/atom
Formation energy
0.3319
eV/atom
Corrected total energy
-23.8564
eV
Raw total energy
-23.8564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
1.5592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_133_spg164

Decomposition

MgTc Mg

Computed at

2023-03-17 17:18:46.363700

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: agm005411065).

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 agm005411065
data_agm005411065
_cell_length_a     4.52464
_cell_length_b     4.52464
_cell_length_c     5.53883
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       98.20137
_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
  Mg2 Mg 0.66667 0.33333 0.60795 1.00000
  Mg3 Mg 0.33333 0.66667 0.39205 1.00000
  Tc1 Tc 0.66667 0.33333 0.07251 1.00000
  Tc2 Tc 0.33333 0.66667 0.92749 1.00000
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