Navigation

HEAS Data Platform · Materials Science Database

Mg8Ta

Alexandria ALEX

Alex-ID: agm005503437 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg8Ta
Alex-ID
agm005503437
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
193.76
ų
Cell a
7.8434
Å
Cell b
7.8434
Å
Cell c
7.8434
Å
α angle
92.53
°
β angle
92.53
°
γ angle
155.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8Ta
Mg
8.00 · 88.9%
Ta
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1657
eV/atom
Formation energy
0.1657
eV/atom
Corrected total energy
-23.1180
eV
Raw total energy
-23.1180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_3_spg139

Decomposition

Ta Mg

Computed at

2023-03-20 08:17:55.941277

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: agm005503437).

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 agm005503437
data_agm005503437
_cell_length_a     7.84338
_cell_length_b     7.84338
_cell_length_c     7.84338
_cell_angle_alpha  92.52881
_cell_angle_beta   92.52881
_cell_angle_gamma  155.74924
_cell_volume       193.76177
_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 0.32692 0.00000 0.32692 1.00000
  Mg2 Mg 0.67308 0.00000 0.67308 1.00000
  Mg3 Mg 0.00000 0.67308 0.67308 1.00000
  Mg4 Mg 0.33939 0.66061 0.00000 1.00000
  Mg5 Mg 0.66061 0.66061 0.32122 1.00000
  Mg6 Mg 0.00000 0.32692 0.32692 1.00000
  Mg7 Mg 0.33939 0.33939 0.67878 1.00000
  Mg8 Mg 0.66061 0.33939 0.00000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
Get direct link