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Tb(LuSe2)2

Alexandria ALEX

Alex-ID: agm077905960 · Space group: P2/m (#10)

Basic Information

Formula
Tb(LuSe2)2
Alex-ID
agm077905960
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
183.57
ų
Cell a
6.8942
Å
Cell b
4.0149
Å
Cell c
6.9784
Å
α angle
90.00
°
β angle
108.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(LuSe2)2
Tb
1.00 · 14.3%
Lu
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-1.8422
eV/atom
Corrected total energy
-40.5318
eV
Raw total energy
-40.5318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_74_spg44

Decomposition

Tb5Se6 Lu3Se4 Lu2Se3

Computed at

2025-01-13 00:02:49

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: agm077905960).

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 agm077905960
data_agm077905960
_cell_length_a     6.89420
_cell_length_b     4.01485
_cell_length_c     6.97836
_cell_angle_alpha  90.00000
_cell_angle_beta   108.12829
_cell_angle_gamma  90.00000
_cell_volume       183.56747
_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 0.00000 1.00000
  Lu1 Lu 0.50000 0.00000 0.50000 1.00000
  Lu2 Lu 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.24621 0.00000 0.73998 1.00000
  Se2 Se 0.75379 0.00000 0.26002 1.00000
  Se3 Se 0.26010 0.50000 0.25170 1.00000
  Se4 Se 0.73990 0.50000 0.74830 1.00000
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