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HEAS Data Platform · Materials Science Database

Tb12Y3Th

Alexandria ALEX

Alex-ID: agm005883151 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb12Y3Th
Alex-ID
agm005883151
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
512.63
ų
Cell a
5.0457
Å
Cell b
5.0457
Å
Cell c
20.1357
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Y3Th
Tb
12.00 · 75.0%
Y
3.00 · 18.8%
Th
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
0.0256
eV/atom
Corrected total energy
-81.9905
eV
Raw total energy
-81.9905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.2048
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

TbYTh2 Y2Th Tb5Y

Computed at

2023-07-24 03:16:31.211253

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: agm005883151).

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 agm005883151
data_agm005883151
_cell_length_a     5.04565
_cell_length_b     5.04565
_cell_length_c     20.13566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       512.62590
_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 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.25116 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Tb4 Tb 0.50000 0.50000 0.74884 1.00000
  Tb5 Tb 0.50000 0.00000 0.12323 1.00000
  Tb6 Tb 0.50000 0.00000 0.37463 1.00000
  Tb7 Tb 0.50000 0.00000 0.62537 1.00000
  Tb8 Tb 0.50000 0.00000 0.87677 1.00000
  Tb9 Tb 0.00000 0.50000 0.12323 1.00000
  Tb10 Tb 0.00000 0.50000 0.37463 1.00000
  Tb11 Tb 0.00000 0.50000 0.62537 1.00000
  Tb12 Tb 0.00000 0.50000 0.87677 1.00000
  Y1 Y 0.00000 0.00000 0.24946 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.00000 0.00000 0.75054 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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