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Tb3Sm3Th2

Alexandria ALEX

Alex-ID: agm005574635 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Sm3Th2
Alex-ID
agm005574635
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.78
ų
Cell a
6.2095
Å
Cell b
6.2125
Å
Cell c
8.7977
Å
α angle
61.96
°
β angle
61.95
°
γ angle
70.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sm3Th2
Tb
3.00 · 37.5%
Sm
3.00 · 37.5%
Th
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
0.0435
eV/atom
Corrected total energy
-42.5639
eV
Raw total energy
-42.5639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
11.5136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_147_spg12

Decomposition

Tb2Th3 Tb2Sm Sm

Computed at

2023-06-06 07:29:56.256084

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: agm005574635).

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 agm005574635
data_agm005574635
_cell_length_a     6.20952
_cell_length_b     6.21253
_cell_length_c     8.79772
_cell_angle_alpha  61.95702
_cell_angle_beta   61.95279
_cell_angle_gamma  70.74768
_cell_volume       261.77863
_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 0.12819 0.62821 0.74371 1.00000
  Tb2 Tb 0.87181 0.37179 0.25629 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.62950 0.12978 0.74060 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.37050 0.87022 0.25940 1.00000
  Th1 Th 0.24893 0.24888 0.50205 1.00000
  Th2 Th 0.75107 0.75112 0.49795 1.00000
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