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Tb3(YTh2)2

Alexandria ALEX

Alex-ID: agm005663196 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(YTh2)2
Alex-ID
agm005663196
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.51
ų
Cell a
5.0508
Å
Cell b
7.9655
Å
Cell c
14.6596
Å
α angle
144.14
°
β angle
90.00
°
γ angle
108.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(YTh2)2
Tb
3.00 · 33.3%
Y
2.00 · 22.2%
Th
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
0.0380
eV/atom
Corrected total energy
-56.1705
eV
Raw total energy
-56.1705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_899_spg2

Decomposition

TbYTh2 Tb5Y Tb2Th

Computed at

2023-06-29 06:30:55.190443

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: agm005663196).

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 agm005663196
data_agm005663196
_cell_length_a     5.05084
_cell_length_b     7.96553
_cell_length_c     14.65964
_cell_angle_alpha  144.14201
_cell_angle_beta   90.00000
_cell_angle_gamma  108.48423
_cell_volume       290.51249
_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 0.55543 0.11086 0.67131 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.44457 0.88914 0.32869 1.00000
  Y1 Y 0.77358 0.54716 0.33247 1.00000
  Y2 Y 0.22642 0.45284 0.66753 1.00000
  Th1 Th 0.66582 0.33164 0.99643 1.00000
  Th2 Th 0.33418 0.66836 0.00357 1.00000
  Th3 Th 0.89075 0.78151 0.66713 1.00000
  Th4 Th 0.10925 0.21849 0.33287 1.00000
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