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Mg3Tc4

Alexandria ALEX

Alex-ID: agm005487128 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Mg3Tc4
Alex-ID
agm005487128
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
107.32
ų
Cell a
5.0127
Å
Cell b
5.0127
Å
Cell c
4.9317
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Tc4
Mg
3.00 · 42.9%
Tc
4.00 · 57.1%

Energy & Stability

Energy above hull
0.4405
eV/atom
Formation energy
0.4168
eV/atom
Corrected total energy
-43.3300
eV
Raw total energy
-43.3300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1038
eV
DOS at Fermi level
5.1745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

Mg5Tc24 MgTc

Computed at

2023-03-17 23:33:41.170613

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: agm005487128).

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 agm005487128
data_agm005487128
_cell_length_a     5.01274
_cell_length_b     5.01274
_cell_length_c     4.93175
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       107.32051
_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 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.25745 1.00000
  Tc2 Tc 0.00000 0.00000 0.74255 1.00000
  Tc3 Tc 0.66667 0.33333 0.50000 1.00000
  Tc4 Tc 0.33333 0.66667 0.50000 1.00000
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