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MgTc5

Alexandria ALEX

Alex-ID: agm005470039 · Space group: R32 (#155)

Basic Information

Formula
MgTc5
Alex-ID
agm005470039
Elements
2
Sites
6
Space group
R32 (#155)
Crystal system
trigonal
Volume
89.25
ų
Cell a
5.3330
Å
Cell b
5.3330
Å
Cell c
5.3330
Å
α angle
52.84
°
β angle
52.84
°
γ angle
52.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTc5
Mg
1.00 · 16.7%
Tc
5.00 · 83.3%

Energy & Stability

Energy above hull
0.2139
eV/atom
Formation energy
0.1942
eV/atom
Corrected total energy
-52.2596
eV
Raw total energy
-52.2596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_33_spg155

Decomposition

Mg5Tc24 Tc

Computed at

2023-03-21 12:49:14.604256

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: agm005470039).

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 agm005470039
data_agm005470039
_cell_length_a     5.33302
_cell_length_b     5.33302
_cell_length_c     5.33302
_cell_angle_alpha  52.84253
_cell_angle_beta   52.84253
_cell_angle_gamma  52.84253
_cell_volume       89.24991
_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 0.33863 0.33863 0.33863 1.00000
  Tc2 Tc 0.66137 0.66137 0.66137 1.00000
  Tc3 Tc 0.50000 0.83253 0.16747 1.00000
  Tc4 Tc 0.83253 0.16747 0.50000 1.00000
  Tc5 Tc 0.16747 0.50000 0.83253 1.00000
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