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Sr3Dy2ErTe6

Alexandria ALEX

Alex-ID: agm004615148 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Dy2ErTe6
Alex-ID
agm004615148
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.31
ų
Cell a
7.7570
Å
Cell b
7.7570
Å
Cell c
7.9563
Å
α angle
99.37
°
β angle
99.37
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Dy2ErTe6
Sr
3.00 · 25.0%
Dy
2.00 · 16.7%
Er
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0410
eV/atom
Formation energy
-1.4772
eV/atom
Corrected total energy
-55.4149
eV
Raw total energy
-55.4149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0854
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

DyTe SrTe ErTe

Computed at

2022-06-29 20:59:39.807102

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: agm004615148).

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 agm004615148
data_agm004615148
_cell_length_a     7.75705
_cell_length_b     7.75705
_cell_length_c     7.95634
_cell_angle_alpha  99.37314
_cell_angle_beta   99.37314
_cell_angle_gamma  119.93187
_cell_volume       392.31300
_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
  Sr1 Sr 0.16764 0.83236 0.50000 1.00000
  Sr2 Sr 0.83236 0.16764 0.50000 1.00000
  Sr3 Sr 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.33378 0.66622 0.00000 1.00000
  Dy2 Dy 0.66622 0.33378 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.92368 0.59225 0.77048 1.00000
  Te2 Te 0.74564 0.74564 0.23042 1.00000
  Te3 Te 0.07632 0.40775 0.22952 1.00000
  Te4 Te 0.59225 0.92368 0.77048 1.00000
  Te5 Te 0.25436 0.25436 0.76958 1.00000
  Te6 Te 0.40775 0.07632 0.22952 1.00000
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