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TbY3Th2

Alexandria ALEX

Alex-ID: agm017152494 · Space group: C2/m (#12)

Basic Information

Formula
TbY3Th2
Alex-ID
agm017152494
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
388.92
ų
Cell a
9.4686
Å
Cell b
9.4686
Å
Cell c
10.1082
Å
α angle
57.70
°
β angle
122.30
°
γ angle
148.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY3Th2
Tb
2.00 · 16.7%
Y
6.00 · 50.0%
Th
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
0.0509
eV/atom
Corrected total energy
-77.1221
eV
Raw total energy
-77.1221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
20.2002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4827_spg2

Decomposition

TbYTh2 Y2Th Tb5Y

Computed at

2025-04-14 14:37:46

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: agm017152494).

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 agm017152494
data_agm017152494
_cell_length_a     9.46865
_cell_length_b     9.46865
_cell_length_c     10.10815
_cell_angle_alpha  57.69846
_cell_angle_beta   122.30154
_cell_angle_gamma  148.95289
_cell_volume       388.92194
_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 0.58490 0.41510 0.95866 1.00000
  Tb2 Tb 0.41510 0.58490 0.04134 1.00000
  Y1 Y 0.91517 0.08483 0.78703 1.00000
  Y2 Y 0.08483 0.91517 0.21297 1.00000
  Y3 Y 0.41591 0.58409 0.54012 1.00000
  Y4 Y 0.58409 0.41591 0.45988 1.00000
  Y5 Y 0.24986 0.75014 0.12622 1.00000
  Y6 Y 0.75014 0.24986 0.87378 1.00000
  Th1 Th 0.08253 0.91747 0.70301 1.00000
  Th2 Th 0.91747 0.08253 0.29699 1.00000
  Th3 Th 0.24711 0.75289 0.61887 1.00000
  Th4 Th 0.75289 0.24711 0.38113 1.00000
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