Navigation

HEAS Data Platform · Materials Science Database

Mg3Ta2

Alexandria ALEX

Alex-ID: agm005508334 · Space group: Fdd2 (#43)

Basic Information

Formula
Mg3Ta2
Alex-ID
agm005508334
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
198.80
ų
Cell a
9.1600
Å
Cell b
7.8841
Å
Cell c
5.8616
Å
α angle
82.16
°
β angle
58.50
°
γ angle
39.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Ta2
Mg
6.00 · 60.0%
Ta
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4827
eV/atom
Formation energy
0.4827
eV/atom
Corrected total energy
-52.1507
eV
Raw total energy
-52.1507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
5.5450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Ta Mg

Computed at

2023-03-20 07:13:39.559155

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: agm005508334).

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 agm005508334
data_agm005508334
_cell_length_a     9.15998
_cell_length_b     7.88408
_cell_length_c     5.86161
_cell_angle_alpha  82.15727
_cell_angle_beta   58.50209
_cell_angle_gamma  39.34064
_cell_volume       198.79946
_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 0.72431 0.47091 0.34834 1.00000
  Mg2 Mg 0.45643 0.34834 0.47091 1.00000
  Mg3 Mg 0.77909 0.52569 0.79357 1.00000
  Mg4 Mg 0.90166 0.79357 0.52569 1.00000
  Mg5 Mg 0.07665 0.92335 0.92335 1.00000
  Mg6 Mg 0.32665 0.17335 0.17335 1.00000
  Ta1 Ta 0.17280 0.89749 0.35989 1.00000
  Ta2 Ta 0.56981 0.35989 0.89749 1.00000
  Ta3 Ta 0.35251 0.07720 0.68019 1.00000
  Ta4 Ta 0.89011 0.68019 0.07720 1.00000
Get direct link