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Tb4YSe5

Alexandria ALEX

Alex-ID: agm006088081 · Space group: I4/m (#87)

Basic Information

Formula
Tb4YSe5
Alex-ID
agm006088081
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
242.46
ų
Cell a
5.8028
Å
Cell b
7.0853
Å
Cell c
7.0853
Å
α angle
80.35
°
β angle
65.83
°
γ angle
65.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4YSe5
Tb
4.00 · 40.0%
Y
1.00 · 10.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-1.7669
eV/atom
Corrected total energy
-60.1141
eV
Raw total energy
-60.1141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7579
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Tb4YSe5

Computed at

2023-10-18 03:00:27

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: agm006088081).

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 agm006088081
data_agm006088081
_cell_length_a     5.80276
_cell_length_b     7.08532
_cell_length_c     7.08532
_cell_angle_alpha  80.34686
_cell_angle_beta   65.82712
_cell_angle_gamma  65.82712
_cell_volume       242.46117
_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 0.40129 0.40034 0.79888 1.00000
  Tb2 Tb 0.80162 0.79888 0.59966 1.00000
  Tb3 Tb 0.20016 0.20112 0.40034 1.00000
  Tb4 Tb 0.60050 0.59966 0.20112 1.00000
  Y1 Y 0.00154 0.00000 1.00000 1.00000
  Se1 Se 0.90069 0.39943 0.80105 1.00000
  Se2 Se 0.30011 0.80105 0.60057 1.00000
  Se3 Se 0.70174 0.19895 0.39943 1.00000
  Se4 Se 0.10116 0.60057 0.19895 1.00000
  Se5 Se 0.50149 0.00000 1.00000 1.00000
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