Tb(Ce5Se8)2

Alexandria ALEX

Alex-ID: agm017135833 · Space group: P-4 (#81)

Alexandria Database API

Basic Information

Formula

Tb(Ce5Se8)2

Alex-ID

agm017135833

Elements

Sites

Space group

P-4 (#81)

Crystal system

tetragonal

Volume

702.46

Å³

Cell a

8.8792

Cell b

8.8792

Cell c

8.9099

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb(Ce5Se8)2

1.00 · 3.7%

10.00 · 37.0%

16.00 · 59.3%

Energy & Stability

Energy above hull

0.0123

eV/atom

Formation energy

-1.8313

eV/atom

Corrected total energy

-169.2662

Raw total energy

-169.2662

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0058

DOS at Fermi level

63.1348

Total magnetisation

11.0671

μB

Additional Information

Prototype ID

AB10C16_9_spg81

Decomposition

Ce2Se3 Tb2Se3 Ce3Se4

Computed at

2025-01-21 21:47:15

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: agm017135833).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm017135833
data_agm017135833
_cell_length_a     8.87922
_cell_length_b     8.87922
_cell_length_c     8.90989
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       702.46025
_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 0.00000 0.50000 1.00000
  Ce1 Ce 0.25505 0.62388 0.36190 1.00000
  Ce2 Ce 0.00000 0.50000 0.74647 1.00000
  Ce3 Ce 0.37612 0.25505 0.63810 1.00000
  Ce4 Ce 0.74495 0.37612 0.36190 1.00000
  Ce5 Ce 0.13021 0.25630 0.12045 1.00000
  Ce6 Ce 0.74370 0.13021 0.87955 1.00000
  Ce7 Ce 0.50000 0.00000 0.25353 1.00000
  Ce8 Ce 0.86979 0.74370 0.12045 1.00000
  Ce9 Ce 0.25630 0.86979 0.87955 1.00000
  Ce10 Ce 0.62388 0.74495 0.63810 1.00000
  Se1 Se 0.58007 0.68104 0.31356 1.00000
  Se2 Se 0.17223 0.57840 0.04196 1.00000
  Se3 Se 0.93216 0.67992 0.44810 1.00000
  Se4 Se 0.06784 0.32008 0.44810 1.00000
  Se5 Se 0.41993 0.31896 0.31356 1.00000
  Se6 Se 0.31896 0.58007 0.68644 1.00000
  Se7 Se 0.82777 0.42160 0.04196 1.00000
  Se8 Se 0.07348 0.17259 0.79676 1.00000
  Se9 Se 0.68104 0.41993 0.68644 1.00000
  Se10 Se 0.67992 0.06784 0.55190 1.00000
  Se11 Se 0.42160 0.17223 0.95804 1.00000
  Se12 Se 0.57840 0.82777 0.95804 1.00000
  Se13 Se 0.92652 0.82741 0.79676 1.00000
  Se14 Se 0.82741 0.07348 0.20324 1.00000
  Se15 Se 0.32008 0.93216 0.55190 1.00000
  Se16 Se 0.17259 0.92652 0.20324 1.00000

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