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Tb4DySe5

Alexandria ALEX

Alex-ID: agm015331908 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb4DySe5
Alex-ID
agm015331908
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
241.84
ų
Cell a
16.7831
Å
Cell b
16.7831
Å
Cell c
16.7831
Å
α angle
14.03
°
β angle
14.03
°
γ angle
14.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4DySe5
Tb
4.00 · 40.0%
Dy
1.00 · 10.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7734
eV/atom
Corrected total energy
-58.3200
eV
Raw total energy
-58.3200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_27_spg166

Decomposition

Tb4DySe5

Computed at

2025-02-06 13:17:05

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: agm015331908).

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 agm015331908
data_agm015331908
_cell_length_a     16.78307
_cell_length_b     16.78307
_cell_length_c     16.78307
_cell_angle_alpha  14.03079
_cell_angle_beta   14.03079
_cell_angle_gamma  14.03079
_cell_volume       241.84106
_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 0.10014 0.10014 0.10014 1.00000
  Tb2 Tb 0.70008 0.70008 0.70008 1.00000
  Tb3 Tb 0.29992 0.29992 0.29992 1.00000
  Tb4 Tb 0.89986 0.89986 0.89986 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.59987 0.59987 0.59987 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
  Se3 Se 0.40013 0.40013 0.40013 1.00000
  Se4 Se 0.19965 0.19965 0.19965 1.00000
  Se5 Se 0.80035 0.80035 0.80035 1.00000
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