Ba6Mg15Tl8

Alexandria ALEX

Alex-ID: agm005580922 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Ba6Mg15Tl8

Alex-ID

agm005580922

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

903.14

Å³

Cell a

10.8498

Cell b

10.8498

Cell c

10.8498

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba6Mg15Tl8

6.00 · 20.7%

15.00 · 51.7%

8.00 · 27.6%

Energy & Stability

Energy above hull

0.0686

eV/atom

Formation energy

-0.1568

eV/atom

Corrected total energy

-58.9321

Raw total energy

-58.9321

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

21.8780

Total magnetisation

0.7191

μB

Additional Information

Prototype ID

A6B8C15_0_spg225

Decomposition

Ba(MgTl)2 Ba2Mg17 BaMgTl

Computed at

2023-06-08 14:01:39.866073

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: agm005580922).

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 agm005580922
data_agm005580922
_cell_length_a     10.84984
_cell_length_b     10.84984
_cell_length_c     10.84983
_cell_angle_alpha  60.00000
_cell_angle_beta   59.99999
_cell_angle_gamma  60.00000
_cell_volume       903.13866
_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
  Ba1 Ba 0.72141 0.72141 0.27859 1.00000
  Ba2 Ba 0.27859 0.27859 0.72141 1.00000
  Ba3 Ba 0.72141 0.27859 0.27859 1.00000
  Ba4 Ba 0.27859 0.72141 0.72141 1.00000
  Ba5 Ba 0.72141 0.27859 0.72141 1.00000
  Ba6 Ba 0.27859 0.72141 0.27859 1.00000
  Mg1 Mg 0.02694 0.32435 0.32435 1.00000
  Mg2 Mg 0.97306 0.67565 0.67565 1.00000
  Mg3 Mg 0.32435 0.32435 0.02694 1.00000
  Mg4 Mg 0.32435 0.32435 0.32435 1.00000
  Mg5 Mg 0.67565 0.67565 0.97306 1.00000
  Mg6 Mg 0.67565 0.67565 0.67565 1.00000
  Mg7 Mg 0.32435 0.02694 0.32435 1.00000
  Mg8 Mg 0.67565 0.97306 0.67565 1.00000
  Mg9 Mg 0.50000 0.50000 0.00000 1.00000
  Mg10 Mg 0.00000 0.00000 0.50000 1.00000
  Mg11 Mg 0.50000 0.00000 0.00000 1.00000
  Mg12 Mg 0.00000 0.50000 0.50000 1.00000
  Mg13 Mg 0.50000 0.00000 0.50000 1.00000
  Mg14 Mg 0.00000 0.50000 0.00000 1.00000
  Mg15 Mg 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.61573 0.12809 0.12809 1.00000
  Tl2 Tl 0.38427 0.87191 0.87191 1.00000
  Tl3 Tl 0.12809 0.12809 0.61573 1.00000
  Tl4 Tl 0.12809 0.12809 0.12809 1.00000
  Tl5 Tl 0.87191 0.87191 0.38427 1.00000
  Tl6 Tl 0.87191 0.87191 0.87191 1.00000
  Tl7 Tl 0.12809 0.61573 0.12809 1.00000
  Tl8 Tl 0.87191 0.38427 0.87191 1.00000

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