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Tb19(Sm2Th3)2

Alexandria ALEX

Alex-ID: agm005723398 · Space group: I23 (#197)

Alexandria Database API

Basic Information

Formula
Tb19(Sm2Th3)2
Alex-ID
agm005723398
Elements
3
Sites
29
Space group
I23 (#197)
Crystal system
cubic
Volume
977.39
ų
Cell a
10.8282
Å
Cell b
10.8283
Å
Cell c
10.8284
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb19(Sm2Th3)2
Tb
19.00 · 65.5%
Sm
4.00 · 13.8%
Th
6.00 · 20.7%

Energy & Stability

Energy above hull
0.4289
eV/atom
Formation energy
0.4226
eV/atom
Corrected total energy
-139.1876
eV
Raw total energy
-139.1876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
42.6431
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

A4B6C19_9_spg197

Decomposition

Tb2Th3 Tb2Sm Tb2Th

Computed at

2023-07-01 02:56:18.441888

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: agm005723398).

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 agm005723398
data_agm005723398
_cell_length_a     10.82824
_cell_length_b     10.82834
_cell_length_c     10.82841
_cell_angle_alpha  109.47112
_cell_angle_beta   109.47076
_cell_angle_gamma  109.47049
_cell_volume       977.39388
_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 0.73483 1.00000 0.73483 1.00000
  Tb2 Tb 0.26517 0.00000 0.26517 1.00000
  Tb3 Tb 0.26517 0.26517 1.00000 1.00000
  Tb4 Tb 0.73483 0.73483 1.00000 1.00000
  Tb5 Tb 1.00000 0.73483 0.73483 1.00000
  Tb6 Tb 1.00000 0.26517 0.26517 1.00000
  Tb7 Tb 0.00000 0.00000 0.00000 1.00000
  Tb8 Tb 0.19418 0.21340 0.53706 1.00000
  Tb9 Tb 0.80581 0.34287 0.01921 1.00000
  Tb10 Tb 0.67635 0.65713 0.46294 1.00000
  Tb11 Tb 0.01922 0.80581 0.34287 1.00000
  Tb12 Tb 0.32366 0.78660 0.98079 1.00000
  Tb13 Tb 0.53706 0.19418 0.21340 1.00000
  Tb14 Tb 0.98078 0.32366 0.78660 1.00000
  Tb15 Tb 0.46294 0.67635 0.65713 1.00000
  Tb16 Tb 0.78660 0.98078 0.32366 1.00000
  Tb17 Tb 0.34287 0.01921 0.80581 1.00000
  Tb18 Tb 0.21340 0.53706 0.19418 1.00000
  Tb19 Tb 0.65713 0.46294 0.67635 1.00000
  Sm1 Sm 0.00000 1.00000 0.64216 1.00000
  Sm2 Sm 1.00000 0.64216 0.00000 1.00000
  Sm3 Sm 0.35784 0.35784 0.35784 1.00000
  Sm4 Sm 0.64217 1.00000 1.00000 1.00000
  Th1 Th 0.37075 0.50000 0.87075 1.00000
  Th2 Th 0.62925 0.50000 0.12925 1.00000
  Th3 Th 0.12925 0.62925 0.50000 1.00000
  Th4 Th 0.87075 0.37075 0.50000 1.00000
  Th5 Th 0.50000 0.87075 0.37075 1.00000
  Th6 Th 0.50000 0.12925 0.62925 1.00000
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