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Dy4Sc(TeO)4

Alexandria ALEX

Alex-ID: agm021104834 · Space group: C2/m (#12)

Basic Information

Formula
Dy4Sc(TeO)4
Alex-ID
agm021104834
Elements
4
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.02
ų
Cell a
8.8485
Å
Cell b
8.8485
Å
Cell c
10.2190
Å
α angle
61.39
°
β angle
118.61
°
γ angle
155.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Sc(TeO)4
Dy
4.00 · 30.8%
Sc
1.00 · 7.7%
Te
4.00 · 30.8%
O
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-2.7218
eV/atom
Corrected total energy
-92.5294
eV
Raw total energy
-89.7202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4D4_4_spg12

Decomposition

Sc2TeO2 DyTe3 Sc2Te3 Dy2TeO2

Computed at

2024-12-09 06:15:27

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: agm021104834).

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 agm021104834
data_agm021104834
_cell_length_a     8.84851
_cell_length_b     8.84851
_cell_length_c     10.21905
_cell_angle_alpha  61.38921
_cell_angle_beta   118.61079
_cell_angle_gamma  155.42800
_cell_volume       290.02066
_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 0.53790 0.46210 0.83185 1.00000
  Dy2 Dy 0.46210 0.53790 0.16815 1.00000
  Dy3 Dy 0.21214 0.78786 0.83123 1.00000
  Dy4 Dy 0.78786 0.21214 0.16877 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.88074 0.11926 0.85855 1.00000
  Te2 Te 0.36617 0.63383 0.48485 1.00000
  Te3 Te 0.11926 0.88074 0.14145 1.00000
  Te4 Te 0.63383 0.36617 0.51515 1.00000
  O1 O 0.31498 0.68502 0.08289 1.00000
  O2 O 0.94124 0.05876 0.26486 1.00000
  O3 O 0.05876 0.94124 0.73514 1.00000
  O4 O 0.68502 0.31498 0.91711 1.00000
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