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Tb5Sm3Th2

Alexandria ALEX

Alex-ID: agm005607724 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Tb5Sm3Th2
Alex-ID
agm005607724
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
669.33
ų
Cell a
8.9535
Å
Cell b
8.9456
Å
Cell c
11.2335
Å
α angle
120.38
°
β angle
120.40
°
γ angle
74.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Sm3Th2
Tb
10.00 · 50.0%
Sm
6.00 · 30.0%
Th
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2172
eV/atom
Formation energy
0.2116
eV/atom
Corrected total energy
-100.1217
eV
Raw total energy
-100.1217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
29.0718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Tb2Th3 Tb2Sm Sm

Computed at

2023-06-25 12:53:52.721906

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: agm005607724).

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 agm005607724
data_agm005607724
_cell_length_a     8.95349
_cell_length_b     8.94555
_cell_length_c     11.23352
_cell_angle_alpha  120.38324
_cell_angle_beta   120.40034
_cell_angle_gamma  74.33299
_cell_volume       669.33315
_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 0.27984 0.52984 0.05967 1.00000
  Tb2 Tb 0.72016 0.47016 0.94033 1.00000
  Tb3 Tb 0.03092 0.78092 0.56185 1.00000
  Tb4 Tb 0.53210 0.28210 0.56420 1.00000
  Tb5 Tb 0.96908 0.21908 0.43815 1.00000
  Tb6 Tb 0.46790 0.71790 0.43580 1.00000
  Tb7 Tb 0.87007 0.61782 0.73870 1.00000
  Tb8 Tb 0.12993 0.38218 0.26130 1.00000
  Tb9 Tb 0.36863 0.12088 0.73870 1.00000
  Tb10 Tb 0.63137 0.87912 0.26130 1.00000
  Sm1 Sm 0.22083 0.97083 0.94165 1.00000
  Sm2 Sm 0.77917 0.02917 0.05835 1.00000
  Sm3 Sm 0.73251 0.48320 0.25255 1.00000
  Sm4 Sm 0.26749 0.51680 0.74745 1.00000
  Sm5 Sm 0.02004 0.76935 0.25254 1.00000
  Sm6 Sm 0.97996 0.23065 0.74746 1.00000
  Th1 Th 0.75947 0.00970 0.74589 1.00000
  Th2 Th 0.24053 0.99030 0.25411 1.00000
  Th3 Th 0.48642 0.73619 0.74589 1.00000
  Th4 Th 0.51358 0.26381 0.25411 1.00000
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