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MgTc4

Alexandria ALEX

Alex-ID: agm005408045 · Space group: I4/m (#87)

Basic Information

Formula
MgTc4
Alex-ID
agm005408045
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
75.22
ų
Cell a
4.7566
Å
Cell b
4.7566
Å
Cell c
4.7566
Å
α angle
100.54
°
β angle
100.54
°
γ angle
129.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTc4
Mg
1.00 · 20.0%
Tc
4.00 · 80.0%

Energy & Stability

Energy above hull
0.2190
eV/atom
Formation energy
0.1982
eV/atom
Corrected total energy
-42.0676
eV
Raw total energy
-42.0676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
5.6841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_316_spg139

Decomposition

Mg5Tc24 MgTc

Computed at

2023-03-17 17:33:59.727597

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: agm005408045).

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 agm005408045
data_agm005408045
_cell_length_a     4.75661
_cell_length_b     4.75661
_cell_length_c     4.75661
_cell_angle_alpha  100.54368
_cell_angle_beta   100.54368
_cell_angle_gamma  129.34806
_cell_volume       75.22483
_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
  Tc1 Tc 0.41882 0.79769 0.21651 1.00000
  Tc2 Tc 0.20231 0.41882 0.62113 1.00000
  Tc3 Tc 0.58118 0.20231 0.78349 1.00000
  Tc4 Tc 0.79769 0.58118 0.37887 1.00000
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