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Dy2Mg(TeO)2

Alexandria ALEX

Alex-ID: agm025018375 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Dy2Mg(TeO)2
Alex-ID
agm025018375
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.43
ų
Cell a
3.9259
Å
Cell b
6.1162
Å
Cell c
6.8680
Å
α angle
70.73
°
β angle
73.45
°
γ angle
71.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Mg(TeO)2
Dy
2.00 · 28.6%
Mg
1.00 · 14.3%
Te
2.00 · 28.6%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-2.5263
eV/atom
Corrected total energy
-44.6861
eV
Raw total energy
-43.2815
eV

Electronic Structure

Indirect band gap
1.5899
eV
Direct band gap
1.8518
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_49_spg12

Decomposition

Dy2TeO2 MgTe

Computed at

2025-05-25 22:31:25

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: agm025018375).

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 agm025018375
data_agm025018375
_cell_length_a     3.92590
_cell_length_b     6.11617
_cell_length_c     6.86803
_cell_angle_alpha  70.73169
_cell_angle_beta   73.44634
_cell_angle_gamma  71.24872
_cell_volume       144.43085
_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
  Dy1 Dy 0.80540 0.61365 0.77480 1.00000
  Dy2 Dy 0.19460 0.38635 0.22520 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.42984 0.80238 0.33913 1.00000
  Te2 Te 0.57016 0.19762 0.66087 1.00000
  O1 O 0.80157 0.32039 0.07693 1.00000
  O2 O 0.19843 0.67961 0.92307 1.00000
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