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Tb3Y

Alexandria ALEX

Alex-ID: agm017692653 · Space group: Pm (#6)

Basic Information

Formula
Tb3Y
Alex-ID
agm017692653
Elements
2
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
385.31
ų
Cell a
8.8507
Å
Cell b
3.5969
Å
Cell c
12.4515
Å
α angle
90.00
°
β angle
103.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Y
Tb
9.00 · 75.0%
Y
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
0.0031
eV/atom
Corrected total energy
-61.0432
eV
Raw total energy
-61.0432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
15.8621
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3_5121_spg6

Decomposition

Tb2Y7 Tb5Y

Computed at

2025-01-17 11:35:39

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: agm017692653).

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 agm017692653
data_agm017692653
_cell_length_a     8.85073
_cell_length_b     3.59689
_cell_length_c     12.45152
_cell_angle_alpha  90.00000
_cell_angle_beta   103.58436
_cell_angle_gamma  90.00000
_cell_volume       385.30592
_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 0.66279 0.00000 0.98568 1.00000
  Tb2 Tb 0.99705 0.50000 0.62422 1.00000
  Tb3 Tb 0.33077 0.00000 0.76328 1.00000
  Tb4 Tb 0.33074 0.50000 0.51378 1.00000
  Tb5 Tb 0.66389 0.00000 0.48609 1.00000
  Tb6 Tb 0.66459 0.50000 0.23594 1.00000
  Tb7 Tb 0.33212 0.50000 0.01343 1.00000
  Tb8 Tb 0.99781 0.00000 0.37548 1.00000
  Tb9 Tb 0.66274 0.50000 0.73573 1.00000
  Y1 Y 0.99741 0.00000 0.87439 1.00000
  Y2 Y 0.33221 0.00000 0.26370 1.00000
  Y3 Y 0.99756 0.50000 0.12486 1.00000
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