Mg17Tc12

Alexandria ALEX

Alex-ID: agm006216004 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula

Mg17Tc12

Alex-ID

agm006216004

Elements

Sites

Space group

I-43m (#217)

Crystal system

cubic

Volume

523.90

Å³

Cell a

8.7964

Cell b

8.7964

Cell c

8.7964

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg17Tc12

17.00 · 58.6%

12.00 · 41.4%

Energy & Stability

Energy above hull

0.1518

eV/atom

Formation energy

0.1314

eV/atom

Corrected total energy

-147.6895

Raw total energy

-147.6895

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

41.5774

Total magnetisation

-0.0026

μB

Additional Information

Prototype ID

A12B17_3_spg217

Decomposition

MgTc Mg

Computed at

2023-11-27 21:17:59.195097

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: agm006216004).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006216004
data_agm006216004
_cell_length_a     8.79636
_cell_length_b     8.79636
_cell_length_c     8.79636
_cell_angle_alpha  109.47387
_cell_angle_beta   109.47390
_cell_angle_gamma  109.47390
_cell_volume       523.89524
_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 0.67738 0.29038 0.67738 1.00000
  Mg2 Mg 0.38701 0.70962 0.38701 1.00000
  Mg3 Mg 0.32263 0.99999 0.61299 1.00000
  Mg4 Mg 0.61299 0.99999 0.32263 1.00000
  Mg5 Mg 0.32263 0.61299 0.99999 1.00000
  Mg6 Mg 0.61299 0.32263 0.99999 1.00000
  Mg7 Mg 0.38701 0.38701 0.70962 1.00000
  Mg8 Mg 0.67738 0.67738 0.29038 1.00000
  Mg9 Mg 0.99999 0.61299 0.32263 1.00000
  Mg10 Mg 0.99999 0.32263 0.61299 1.00000
  Mg11 Mg 0.29038 0.67738 0.67738 1.00000
  Mg12 Mg 0.70962 0.38701 0.38701 1.00000
  Mg13 Mg 0.00002 0.36072 0.00002 1.00000
  Mg14 Mg 0.63930 0.63930 0.63930 1.00000
  Mg15 Mg 0.00002 0.00002 0.36072 1.00000
  Mg16 Mg 0.36072 0.00002 0.00002 1.00000
  Mg17 Mg 0.99996 0.99996 0.99996 1.00000
  Tc1 Tc 0.17812 0.83339 0.17812 1.00000
  Tc2 Tc 0.34475 0.16662 0.34475 1.00000
  Tc3 Tc 0.82185 0.00001 0.65525 1.00000
  Tc4 Tc 0.65525 0.00001 0.82185 1.00000
  Tc5 Tc 0.82185 0.65525 0.00001 1.00000
  Tc6 Tc 0.65525 0.82185 0.00001 1.00000
  Tc7 Tc 0.34475 0.34475 0.16662 1.00000
  Tc8 Tc 0.17812 0.17812 0.83339 1.00000
  Tc9 Tc 0.00001 0.65525 0.82185 1.00000
  Tc10 Tc 0.00001 0.82185 0.65525 1.00000
  Tc11 Tc 0.83339 0.17812 0.17812 1.00000
  Tc12 Tc 0.16662 0.34475 0.34475 1.00000

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