Navigation

HEAS Data Platform · Materials Science Database

Tb3Sm4Th

Alexandria ALEX

Alex-ID: agm005913636 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Sm4Th
Alex-ID
agm005913636
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.37
ų
Cell a
3.4730
Å
Cell b
6.8440
Å
Cell c
11.8786
Å
α angle
106.63
°
β angle
98.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sm4Th
Tb
3.00 · 37.5%
Th
1.00 · 12.5%
Sm
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1757
eV/atom
Formation energy
0.1719
eV/atom
Corrected total energy
-38.8383
eV
Raw total energy
-38.8383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_346_spg71

Decomposition

Tb2Th3 Tb2Sm Sm

Computed at

2023-10-06 01:05:13.895480

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: agm005913636).

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 agm005913636
data_agm005913636
_cell_length_a     3.47298
_cell_length_b     6.84404
_cell_length_c     11.87865
_cell_angle_alpha  106.62668
_cell_angle_beta   98.40596
_cell_angle_gamma  90.00000
_cell_volume       267.37384
_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 0.00000 1.00000
  Tb2 Tb 0.12272 0.88414 0.24544 1.00000
  Tb3 Tb 0.87728 0.11586 0.75456 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Sm1 Sm 0.74168 0.23827 0.48336 1.00000
  Sm2 Sm 0.25832 0.76173 0.51664 1.00000
  Sm3 Sm 0.12243 0.36190 0.24485 1.00000
  Sm4 Sm 0.87757 0.63810 0.75515 1.00000
Get direct link