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Tb3Ce(DySe3)2

Alexandria ALEX

Alex-ID: agm034625283 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Ce(DySe3)2
Alex-ID
agm034625283
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.83
ų
Cell a
9.1854
Å
Cell b
9.1854
Å
Cell c
8.2275
Å
α angle
76.99
°
β angle
103.01
°
γ angle
154.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ce(DySe3)2
Tb
3.00 · 25.0%
Ce
1.00 · 8.3%
Dy
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-1.7735
eV/atom
Corrected total energy
-71.2643
eV
Raw total energy
-71.2643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.8850
Total magnetisation
0.9224
μB

Additional Information

Prototype ID

AB2C3D6_562_spg12

Decomposition

Ce2Dy3Se5 Tb4CeSe5 Tb4DySe5

Computed at

2025-01-16 04:19:46

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: agm034625283).

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 agm034625283
data_agm034625283
_cell_length_a     9.18536
_cell_length_b     9.18536
_cell_length_c     8.22752
_cell_angle_alpha  76.99090
_cell_angle_beta   103.00910
_cell_angle_gamma  154.21219
_cell_volume       293.82548
_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 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.83542 0.16458 0.17064 1.00000
  Tb3 Tb 0.16458 0.83542 0.82936 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.16499 0.83501 0.33465 1.00000
  Dy2 Dy 0.83501 0.16499 0.66535 1.00000
  Se1 Se 0.67031 0.32969 0.58378 1.00000
  Se2 Se 0.33218 0.66782 0.91535 1.00000
  Se3 Se 0.32969 0.67031 0.41622 1.00000
  Se4 Se 0.99958 0.00042 0.75658 1.00000
  Se5 Se 0.00042 0.99958 0.24342 1.00000
  Se6 Se 0.66782 0.33218 0.08465 1.00000
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