Mg2Nb2TeO8

Alexandria ALEX

Alex-ID: agm005232850 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Mg2Nb2TeO8

Alex-ID

agm005232850

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

356.31

Å³

Cell a

5.2091

Cell b

6.1505

Cell c

11.4258

α angle

101.41

β angle

96.72

γ angle

89.73

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg2Nb2TeO8

4.00 · 15.4%

2.00 · 7.7%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.1365

eV/atom

Formation energy

-2.6795

eV/atom

Corrected total energy

-201.9392

Raw total energy

-190.7025

Electronic Structure

Indirect band gap

1.1458

Direct band gap

1.1610

DOS at Fermi level

-0.0100

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D8_131_spg2

Decomposition

Mg2Te3O8 Mg4Nb2O9 MgNb2O6 Te

Computed at

2023-05-10 20:11:26.505438

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: agm005232850).

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 agm005232850
data_agm005232850
_cell_length_a     5.20914
_cell_length_b     6.15050
_cell_length_c     11.42582
_cell_angle_alpha  101.40599
_cell_angle_beta   96.72342
_cell_angle_gamma  89.72558
_cell_volume       356.30936
_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 0.76329 0.39638 0.53076 1.00000
  Mg2 Mg 0.74588 0.87865 0.45501 1.00000
  Mg3 Mg 0.23671 0.60362 0.46924 1.00000
  Mg4 Mg 0.25412 0.12135 0.54499 1.00000
  Nb1 Nb 0.68850 0.34210 0.25982 1.00000
  Nb2 Nb 0.79216 0.97313 0.72057 1.00000
  Nb3 Nb 0.31150 0.65790 0.74018 1.00000
  Nb4 Nb 0.20784 0.02687 0.27943 1.00000
  Te1 Te 0.82299 0.66122 0.01889 1.00000
  Te2 Te 0.17701 0.33878 0.98111 1.00000
  O1 O 0.99512 0.24267 0.18890 1.00000
  O2 O 0.50280 0.95028 0.80817 1.00000
  O3 O 0.00488 0.75733 0.81110 1.00000
  O4 O 0.49720 0.04972 0.19183 1.00000
  O5 O 0.52682 0.50144 0.15146 1.00000
  O6 O 0.97430 0.22444 0.82514 1.00000
  O7 O 0.47318 0.49856 0.84854 1.00000
  O8 O 0.02570 0.77556 0.17486 1.00000
  O9 O 0.42116 0.32309 0.38820 1.00000
  O10 O 0.06297 0.88151 0.60065 1.00000
  O11 O 0.36270 0.86326 0.40052 1.00000
  O12 O 0.14450 0.43178 0.60477 1.00000
  O13 O 0.63730 0.13674 0.59948 1.00000
  O14 O 0.85550 0.56822 0.39523 1.00000
  O15 O 0.93703 0.11849 0.39935 1.00000
  O16 O 0.57884 0.67691 0.61180 1.00000

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