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Tb2Sc2Se5

Alexandria ALEX

Alex-ID: agm010061646 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb2Sc2Se5
Alex-ID
agm010061646
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.56
ų
Cell a
7.0160
Å
Cell b
7.0160
Å
Cell c
9.6296
Å
α angle
61.37
°
β angle
61.37
°
γ angle
32.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sc2Se5
Tb
2.00 · 22.2%
Sc
2.00 · 22.2%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-1.7666
eV/atom
Corrected total energy
-55.2801
eV
Raw total energy
-55.2801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
3.7953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_451_spg12

Decomposition

Tb3Se4 Sc5Se6 Tb5Se6

Computed at

2024-05-15 13:13:54.540477

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: agm010061646).

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 agm010061646
data_agm010061646
_cell_length_a     7.01597
_cell_length_b     7.01597
_cell_length_c     9.62961
_cell_angle_alpha  61.37402
_cell_angle_beta   61.37402
_cell_angle_gamma  32.81675
_cell_volume       222.55698
_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 0.59798 0.59798 0.61302 1.00000
  Tb2 Tb 0.40202 0.40202 0.38698 1.00000
  Sc1 Sc 0.80067 0.80067 0.80870 1.00000
  Sc2 Sc 0.19933 0.19933 0.19130 1.00000
  Se1 Se 0.60876 0.60876 0.09290 1.00000
  Se2 Se 0.39124 0.39124 0.90710 1.00000
  Se3 Se 0.79503 0.79503 0.28951 1.00000
  Se4 Se 0.20497 0.20497 0.71049 1.00000
  Se5 Se 0.00000 0.00000 0.50000 1.00000
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