Navigation

HEAS Data Platform · Materials Science Database

Tb(Sm2Th)4

Alexandria ALEX

Alex-ID: agm006069372 · Space group: R-3m (#166)

Basic Information

Formula
Tb(Sm2Th)4
Alex-ID
agm006069372
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
487.90
ų
Cell a
11.2252
Å
Cell b
11.2252
Å
Cell c
7.8735
Å
α angle
90.00
°
β angle
135.47
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Sm2Th)4
Tb
1.00 · 7.7%
Sm
8.00 · 61.5%
Th
4.00 · 30.8%

Energy & Stability

Energy above hull
0.5760
eV/atom
Formation energy
0.5719
eV/atom
Corrected total energy
-64.6758
eV
Raw total energy
-64.6758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.2129
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C8_5_spg221

Decomposition

Tb2Th3 SmTh4 Sm

Computed at

2023-08-30 20:46:07.179610

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: agm006069372).

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 agm006069372
data_agm006069372
_cell_length_a     11.22522
_cell_length_b     11.22522
_cell_length_c     7.87354
_cell_angle_alpha  89.99997
_cell_angle_beta   135.46719
_cell_angle_gamma  119.99990
_cell_volume       487.90037
_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 0.50000 0.50000 1.00000
  Sm1 Sm 0.52255 0.76127 0.28382 1.00000
  Sm2 Sm 0.47745 0.23873 0.71618 1.00000
  Sm3 Sm 0.47119 0.23560 0.22399 1.00000
  Sm4 Sm 0.01161 0.24720 0.77601 1.00000
  Sm5 Sm 0.52881 0.76440 0.77601 1.00000
  Sm6 Sm 0.01160 0.76440 0.77600 1.00000
  Sm7 Sm 0.98840 0.23560 0.22400 1.00000
  Sm8 Sm 0.98839 0.75280 0.22399 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.50000 1.00000 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Th4 Th 0.50000 0.00000 0.00000 1.00000
Get direct link