Navigation

HEAS Data Platform · Materials Science Database

MgTa2O6

Alexandria ALEX

Alex-ID: agm005709852 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula
MgTa2O6
Alex-ID
agm005709852
Elements
3
Sites
27
Space group
P321 (#150)
Crystal system
trigonal
Volume
306.10
ų
Cell a
4.5863
Å
Cell b
8.7788
Å
Cell c
8.7788
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTa2O6
Mg
3.00 · 11.1%
Ta
6.00 · 22.2%
O
18.00 · 66.7%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-3.3157
eV/atom
Corrected total energy
-254.6706
eV
Raw total energy
-242.0294
eV

Electronic Structure

Indirect band gap
3.4568
eV
Direct band gap
3.5167
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_119_spg150

Decomposition

MgTa2O6

Computed at

2023-07-09 01:25:14.446076

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: agm005709852).

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 agm005709852
data_agm005709852
_cell_length_a     4.58632
_cell_length_b     8.77882
_cell_length_c     8.77882
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       306.10252
_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 0.50627 0.33333 0.66667 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.49373 0.66667 0.33333 1.00000
  Ta1 Ta 0.00000 0.63708 0.63708 1.00000
  Ta2 Ta 0.50000 0.30216 0.30216 1.00000
  Ta3 Ta 0.00000 0.00000 0.36292 1.00000
  Ta4 Ta 0.50000 0.69784 0.00000 1.00000
  Ta5 Ta 0.50000 0.00000 0.69784 1.00000
  Ta6 Ta 0.00000 0.36292 0.00000 1.00000
  O1 O 0.23512 0.76900 0.87961 1.00000
  O2 O 0.74108 0.56887 0.77925 1.00000
  O3 O 0.26168 0.44064 0.54168 1.00000
  O4 O 0.26168 0.45832 0.89897 1.00000
  O5 O 0.74108 0.21038 0.43113 1.00000
  O6 O 0.23512 0.11061 0.23100 1.00000
  O7 O 0.74108 0.22075 0.78962 1.00000
  O8 O 0.76488 0.88939 0.12039 1.00000
  O9 O 0.26168 0.10103 0.55936 1.00000
  O10 O 0.23512 0.12039 0.88939 1.00000
  O11 O 0.25892 0.78962 0.22075 1.00000
  O12 O 0.73832 0.89897 0.45832 1.00000
  O13 O 0.73832 0.55936 0.10103 1.00000
  O14 O 0.25892 0.77925 0.56887 1.00000
  O15 O 0.76488 0.87961 0.76900 1.00000
  O16 O 0.25892 0.43113 0.21038 1.00000
  O17 O 0.73832 0.54168 0.44064 1.00000
  O18 O 0.76488 0.23100 0.11061 1.00000
Get direct link