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MgTe2O7

Alexandria ALEX

Alex-ID: agm005237801 · Space group: P2_1 (#4)

Basic Information

Formula
MgTe2O7
Alex-ID
agm005237801
Elements
3
Sites
20
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
363.72
ų
Cell a
6.9295
Å
Cell b
6.7498
Å
Cell c
8.0365
Å
α angle
75.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTe2O7
Mg
2.00 · 10.0%
Te
4.00 · 20.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.2413
eV/atom
Formation energy
-1.5348
eV/atom
Corrected total energy
-115.8659
eV
Raw total energy
-106.0339
eV

Electronic Structure

Indirect band gap
1.5205
eV
Direct band gap
1.5397
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.1766
μB

Additional Information

Prototype ID

AB2C7_494_spg4

Decomposition

TeO3 MgTeO4

Computed at

2023-05-08 16:45:41.263328

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: agm005237801).

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 agm005237801
data_agm005237801
_cell_length_a     6.92946
_cell_length_b     6.74976
_cell_length_c     8.03646
_cell_angle_alpha  75.38493
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       363.72008
_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 0.91175 0.92955 0.74637 1.00000
  Mg2 Mg 0.41175 0.07045 0.25363 1.00000
  Te1 Te 0.89809 0.10710 0.13044 1.00000
  Te2 Te 0.39809 0.89290 0.86956 1.00000
  Te3 Te 0.27607 0.55897 0.27812 1.00000
  Te4 Te 0.77607 0.44103 0.72188 1.00000
  O1 O 0.51745 0.45024 0.69568 1.00000
  O2 O 0.01745 0.54976 0.30432 1.00000
  O3 O 0.20789 0.95568 0.70907 1.00000
  O4 O 0.70789 0.04432 0.29093 1.00000
  O5 O 0.93530 0.66489 0.66882 1.00000
  O6 O 0.43530 0.33511 0.33118 1.00000
  O7 O 0.62355 0.84929 0.76841 1.00000
  O8 O 0.12355 0.15071 0.23159 1.00000
  O9 O 0.88971 0.23274 0.65077 1.00000
  O10 O 0.38971 0.76726 0.34923 1.00000
  O11 O 0.82656 0.36606 0.97645 1.00000
  O12 O 0.32656 0.63394 0.02355 1.00000
  O13 O 0.93870 0.92395 0.00049 1.00000
  O14 O 0.43870 0.07605 0.99951 1.00000
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