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Tb4Y3Th2

Alexandria ALEX

Alex-ID: agm005627872 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Y3Th2
Alex-ID
agm005627872
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.72
ų
Cell a
3.6029
Å
Cell b
9.5457
Å
Cell c
9.5185
Å
α angle
115.17
°
β angle
100.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Y3Th2
Tb
4.00 · 44.4%
Y
3.00 · 33.3%
Th
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
0.0032
eV/atom
Corrected total energy
-52.7343
eV
Raw total energy
-52.7343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_775_spg12

Decomposition

TbYTh2 Y2Th Tb5Y

Computed at

2023-06-29 06:59:31.863040

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: agm005627872).

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 agm005627872
data_agm005627872
_cell_length_a     3.60291
_cell_length_b     9.54573
_cell_length_c     9.51846
_cell_angle_alpha  115.17317
_cell_angle_beta   100.90956
_cell_angle_gamma  90.00000
_cell_volume       289.72122
_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 0.81523 0.67067 0.63045 1.00000
  Tb2 Tb 0.18477 0.32933 0.36955 1.00000
  Tb3 Tb 0.48224 0.66668 0.96448 1.00000
  Tb4 Tb 0.51776 0.33332 0.03552 1.00000
  Y1 Y 0.85059 0.32897 0.70119 1.00000
  Y2 Y 0.14941 0.67103 0.29881 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.66831 0.00078 0.33661 1.00000
  Th2 Th 0.33169 0.99922 0.66339 1.00000
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