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Tb5Y

Alexandria ALEX

Alex-ID: agm005545658 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Y
Alex-ID
agm005545658
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.75
ų
Cell a
5.0334
Å
Cell b
6.1717
Å
Cell c
7.1267
Å
α angle
106.80
°
β angle
90.00
°
γ angle
114.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Y
Tb
5.00 · 83.3%
Y
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
0.0178
eV/atom
Corrected total energy
-29.5177
eV
Raw total energy
-29.5177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
8.2428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_208_spg12

Decomposition

Tb5Y

Computed at

2023-05-29 07:20:29.660949

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: agm005545658).

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 agm005545658
data_agm005545658
_cell_length_a     5.03343
_cell_length_b     6.17173
_cell_length_c     7.12670
_cell_angle_alpha  106.80149
_cell_angle_beta   90.00000
_cell_angle_gamma  114.06555
_cell_volume       191.75067
_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 0.97287 0.94574 0.05634 1.00000
  Tb2 Tb 0.30556 0.61111 0.22219 1.00000
  Tb3 Tb 0.63891 0.27781 0.88931 1.00000
  Tb4 Tb 0.63824 0.27647 0.38812 1.00000
  Tb5 Tb 0.97221 0.94441 0.55516 1.00000
  Y1 Y 0.30556 0.61112 0.72221 1.00000
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