Navigation

HEAS Data Platform · Materials Science Database

Tb4DySe5

Alexandria ALEX

Alex-ID: agm013777705 · Space group: C2/m (#12)

Basic Information

Formula
Tb4DySe5
Alex-ID
agm013777705
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.90
ų
Cell a
7.1016
Å
Cell b
7.1016
Å
Cell c
10.0540
Å
α angle
61.65
°
β angle
118.35
°
γ angle
146.68
°

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
0.0052
eV/atom
Formation energy
-1.7682
eV/atom
Corrected total energy
-58.2676
eV
Raw total energy
-58.2676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7199
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_525_spg2

Decomposition

Tb4DySe5

Computed at

2025-01-19 06:29:33

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: agm013777705).

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 agm013777705
data_agm013777705
_cell_length_a     7.10159
_cell_length_b     7.10159
_cell_length_c     10.05399
_cell_angle_alpha  61.65200
_cell_angle_beta   118.34800
_cell_angle_gamma  146.68166
_cell_volume       241.90154
_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 0.39949 0.60051 0.09927 1.00000
  Tb2 Tb 0.80056 0.19944 0.69986 1.00000
  Tb3 Tb 0.19944 0.80056 0.30014 1.00000
  Tb4 Tb 0.60051 0.39949 0.90073 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.80052 0.19948 0.20133 1.00000
  Se2 Se 0.19948 0.80052 0.79867 1.00000
  Se3 Se 0.59912 0.40088 0.40050 1.00000
  Se4 Se 0.00000 0.00000 0.00000 1.00000
  Se5 Se 0.40088 0.59912 0.59950 1.00000
Get direct link