Navigation

HEAS Data Platform · Materials Science Database

Mg4Tc

Alexandria ALEX

Alex-ID: agm005408997 · Space group: Fmmm (#69)

Basic Information

Formula
Mg4Tc
Alex-ID
agm005408997
Elements
2
Sites
5
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
96.96
ų
Cell a
12.2680
Å
Cell b
12.1706
Å
Cell c
2.8971
Å
α angle
85.11
°
β angle
81.28
°
γ angle
13.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Tc
Mg
4.00 · 80.0%
Tc
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1767
eV/atom
Formation energy
0.1669
eV/atom
Corrected total energy
-15.9099
eV
Raw total energy
-15.9099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7967
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4_35_spg69

Decomposition

MgTc Mg

Computed at

2023-03-17 17:25:37.860397

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: agm005408997).

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 agm005408997
data_agm005408997
_cell_length_a     12.26800
_cell_length_b     12.17059
_cell_length_c     2.89713
_cell_angle_alpha  85.10864
_cell_angle_beta   81.28244
_cell_angle_gamma  13.60892
_cell_volume       96.95876
_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 0.91292 0.91292 0.08708 1.00000
  Mg2 Mg 0.30450 0.30450 0.69550 1.00000
  Mg3 Mg 0.69550 0.69550 0.30450 1.00000
  Mg4 Mg 0.08708 0.08708 0.91292 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
Get direct link