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Tb5(Y2Th)2

Alexandria ALEX

Alex-ID: agm005641701 · Space group: P2/m (#10)

Basic Information

Formula
Tb5(Y2Th)2
Alex-ID
agm005641701
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
362.93
ų
Cell a
3.5018
Å
Cell b
8.8223
Å
Cell c
11.7760
Å
α angle
86.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(Y2Th)2
Tb
5.00 · 45.5%
Y
4.00 · 36.4%
Th
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1440
eV/atom
Formation energy
0.1353
eV/atom
Corrected total energy
-62.3700
eV
Raw total energy
-62.3700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
21.8260
Total magnetisation
0.0071
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

TbYTh2 Y2Th Tb5Y

Computed at

2023-06-22 19:20:49.566076

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: agm005641701).

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 agm005641701
data_agm005641701
_cell_length_a     3.50182
_cell_length_b     8.82234
_cell_length_c     11.77599
_cell_angle_alpha  86.01008
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99999
_cell_volume       362.92818
_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 0.00000 0.42484 0.28775 1.00000
  Tb2 Tb 1.00000 0.80057 0.16473 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.00000 0.19943 0.83527 1.00000
  Tb5 Tb 1.00000 0.57516 0.71225 1.00000
  Y1 Y 0.50000 0.30508 0.54717 1.00000
  Y2 Y 0.50000 0.84315 0.89423 1.00000
  Y3 Y 0.50000 0.69492 0.45283 1.00000
  Y4 Y 0.50000 0.15685 0.10577 1.00000
  Th1 Th 1.00000 0.96233 0.63334 1.00000
  Th2 Th 0.00000 0.03767 0.36666 1.00000
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