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Tb3(YTh3)2

Alexandria ALEX

Alex-ID: agm005589255 · Space group: R-3m (#166)

Basic Information

Formula
Tb3(YTh3)2
Alex-ID
agm005589255
Elements
3
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
352.89
ų
Cell a
3.5801
Å
Cell b
3.5801
Å
Cell c
31.8597
Å
α angle
86.78
°
β angle
86.78
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(YTh3)2
Tb
3.00 · 27.3%
Y
2.00 · 18.2%
Th
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0483
eV/atom
Formation energy
0.0350
eV/atom
Corrected total energy
-70.9722
eV
Raw total energy
-70.9722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_170_spg166

Decomposition

TbYTh2 Tb2Th3 Y2Th3

Computed at

2023-06-13 01:48:56.855038

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: agm005589255).

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 agm005589255
data_agm005589255
_cell_length_a     3.58008
_cell_length_b     3.58008
_cell_length_c     31.85970
_cell_angle_alpha  86.77914
_cell_angle_beta   86.77914
_cell_angle_gamma  60.00000
_cell_volume       352.89229
_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 0.00000 0.00000 1.00000
  Tb2 Tb 0.72704 0.72704 0.81887 1.00000
  Tb3 Tb 0.27296 0.27296 0.18113 1.00000
  Y1 Y 0.54580 0.54580 0.36259 1.00000
  Y2 Y 0.45420 0.45420 0.63741 1.00000
  Th1 Th 0.90943 0.90943 0.27172 1.00000
  Th2 Th 0.09057 0.09057 0.72828 1.00000
  Th3 Th 0.81853 0.81853 0.54442 1.00000
  Th4 Th 0.18147 0.18147 0.45558 1.00000
  Th5 Th 0.63644 0.63644 0.09067 1.00000
  Th6 Th 0.36356 0.36356 0.90933 1.00000
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