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Tb3Dy4ErS8

Alexandria ALEX

Alex-ID: agm077748670 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Dy4ErS8
Alex-ID
agm077748670
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
337.89
ų
Cell a
7.8169
Å
Cell b
7.8169
Å
Cell c
7.8169
Å
α angle
60.02
°
β angle
60.02
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy4ErS8
Tb
3.00 · 18.8%
Dy
4.00 · 25.0%
Er
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-2.3207
eV/atom
Corrected total energy
-107.0261
eV
Raw total energy
-101.7184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

DyEr4S5 Dy4ErS5 Tb2DyS3

Computed at

2025-01-10 08:31:33

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: agm077748670).

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 agm077748670
data_agm077748670
_cell_length_a     7.81692
_cell_length_b     7.81692
_cell_length_c     7.81692
_cell_angle_alpha  60.01846
_cell_angle_beta   60.01846
_cell_angle_gamma  60.01846
_cell_volume       337.88885
_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
  Tb1 Tb 0.00000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Dy4 Dy 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  S1 S 0.75150 0.25002 0.75150 1.00000
  S2 S 0.24850 0.74998 0.24850 1.00000
  S3 S 0.25002 0.75150 0.75150 1.00000
  S4 S 0.74998 0.24850 0.24850 1.00000
  S5 S 0.75150 0.75150 0.25002 1.00000
  S6 S 0.24850 0.24850 0.74998 1.00000
  S7 S 0.25076 0.25076 0.25076 1.00000
  S8 S 0.74924 0.74924 0.74924 1.00000
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