Th(Mg4Al3)4

Alexandria ALEX

Alex-ID: agm005228445 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula

Th(Mg4Al3)4

Alex-ID

agm005228445

Elements

Sites

Space group

I-43m (#217)

Crystal system

cubic

Volume

593.91

Å³

Cell a

9.1716

Cell b

9.1716

Cell c

9.1716

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Th(Mg4Al3)4

1.00 · 3.4%

16.00 · 55.2%

12.00 · 41.4%

Energy & Stability

Energy above hull

0.0183

eV/atom

Formation energy

-0.0608

eV/atom

Corrected total energy

-79.6459

Raw total energy

-79.6459

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

15.2401

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB12C16_1_spg8

Decomposition

Mg17Al12 ThAl3 Mg

Computed at

2023-05-12 11:47:40.138613

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: agm005228445).

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 agm005228445
data_agm005228445
_cell_length_a     9.17163
_cell_length_b     9.17163
_cell_length_c     9.17163
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       593.90578
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.63339 1.00000
  Mg2 Mg 0.32037 0.32037 0.71622 1.00000
  Mg3 Mg 0.36661 0.36661 0.36661 1.00000
  Mg4 Mg 0.60415 0.60415 0.28378 1.00000
  Mg5 Mg 0.67963 0.39585 0.00000 1.00000
  Mg6 Mg 0.00000 0.67963 0.39585 1.00000
  Mg7 Mg 0.60415 0.28378 0.60415 1.00000
  Mg8 Mg 0.00000 0.63339 0.00000 1.00000
  Mg9 Mg 0.39585 0.00000 0.67963 1.00000
  Mg10 Mg 0.71622 0.32037 0.32037 1.00000
  Mg11 Mg 0.00000 0.39585 0.67963 1.00000
  Mg12 Mg 0.32037 0.71622 0.32037 1.00000
  Mg13 Mg 0.63339 0.00000 0.00000 1.00000
  Mg14 Mg 0.28378 0.60415 0.60415 1.00000
  Mg15 Mg 0.67963 0.00000 0.39585 1.00000
  Mg16 Mg 0.39585 0.67963 0.00000 1.00000
  Al1 Al 0.81339 0.81339 0.18278 1.00000
  Al2 Al 0.63061 0.63061 0.81722 1.00000
  Al3 Al 0.36939 0.18661 0.00000 1.00000
  Al4 Al 0.18661 0.00000 0.36939 1.00000
  Al5 Al 0.81722 0.63061 0.63061 1.00000
  Al6 Al 0.36939 0.00000 0.18661 1.00000
  Al7 Al 0.18278 0.81339 0.81339 1.00000
  Al8 Al 0.00000 0.36939 0.18661 1.00000
  Al9 Al 0.81339 0.18278 0.81339 1.00000
  Al10 Al 0.63061 0.81722 0.63061 1.00000
  Al11 Al 0.00000 0.18661 0.36939 1.00000
  Al12 Al 0.18661 0.36939 0.00000 1.00000

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