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Y2MgTe2(SeO7)2

Alexandria ALEX

Alex-ID: agm010697229 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Y2MgTe2(SeO7)2
Alex-ID
agm010697229
Elements
5
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
331.83
ų
Cell a
5.5954
Å
Cell b
8.3779
Å
Cell c
8.3355
Å
α angle
113.52
°
β angle
96.13
°
γ angle
106.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2MgTe2(SeO7)2
Y
2.00 · 9.5%
Mg
1.00 · 4.8%
Te
2.00 · 9.5%
Se
2.00 · 9.5%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-2.2121
eV/atom
Corrected total energy
-143.6550
eV
Raw total energy
-133.8230
eV

Electronic Structure

Indirect band gap
4.0186
eV
Direct band gap
4.0569
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E14_1_spg2

Decomposition

Y2Se3O10 MgTeO4 Y2TeO6 TeO2

Computed at

2025-01-26 23:48:28

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: agm010697229).

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 agm010697229
data_agm010697229
_cell_length_a     5.59541
_cell_length_b     8.37795
_cell_length_c     8.33548
_cell_angle_alpha  113.51879
_cell_angle_beta   96.12580
_cell_angle_gamma  106.80682
_cell_volume       331.82589
_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
  Y1 Y 0.82549 0.96944 0.27107 1.00000
  Y2 Y 0.17451 0.03056 0.72893 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.12770 0.66019 0.26253 1.00000
  Te2 Te 0.87230 0.33981 0.73747 1.00000
  Se1 Se 0.41003 0.22992 0.22138 1.00000
  Se2 Se 0.58997 0.77008 0.77862 1.00000
  O1 O 0.17195 0.23677 0.32614 1.00000
  O2 O 0.82805 0.76323 0.67386 1.00000
  O3 O 0.54815 0.43314 0.21768 1.00000
  O4 O 0.45185 0.56686 0.78232 1.00000
  O5 O 0.63150 0.19226 0.33862 1.00000
  O6 O 0.36850 0.80774 0.66138 1.00000
  O7 O 0.28136 0.05374 0.01308 1.00000
  O8 O 0.71864 0.94626 0.98692 1.00000
  O9 O 0.13592 0.90099 0.42274 1.00000
  O10 O 0.86408 0.09901 0.57726 1.00000
  O11 O 0.43368 0.73519 0.18854 1.00000
  O12 O 0.56632 0.26481 0.81146 1.00000
  O13 O 0.88663 0.66548 0.08561 1.00000
  O14 O 0.11337 0.33452 0.91439 1.00000
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