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Mg3Tc2

Alexandria ALEX

Alex-ID: agm005408057 · Space group: Fmmm (#69)

Basic Information

Formula
Mg3Tc2
Alex-ID
agm005408057
Elements
2
Sites
5
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
88.68
ų
Cell a
12.3148
Å
Cell b
12.1827
Å
Cell c
2.8320
Å
α angle
86.02
°
β angle
80.71
°
γ angle
13.26
°

Composition

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

Energy & Stability

Energy above hull
0.2159
eV/atom
Formation energy
0.1962
eV/atom
Corrected total energy
-24.5350
eV
Raw total energy
-24.5350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
2.9911
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3_86_spg69

Decomposition

MgTc Mg

Computed at

2023-03-17 17:21:15.725521

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: agm005408057).

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 agm005408057
data_agm005408057
_cell_length_a     12.31477
_cell_length_b     12.18268
_cell_length_c     2.83198
_cell_angle_alpha  86.02425
_cell_angle_beta   80.71326
_cell_angle_gamma  13.26249
_cell_volume       88.67716
_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 0.61241 0.61241 0.38759 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.38759 0.38759 0.61241 1.00000
  Tc1 Tc 0.79208 0.79208 0.20792 1.00000
  Tc2 Tc 0.20792 0.20792 0.79208 1.00000
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