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Tb4Sm7Th

Alexandria ALEX

Alex-ID: agm003670136 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Sm7Th
Alex-ID
agm003670136
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
411.03
ų
Cell a
6.0305
Å
Cell b
11.6319
Å
Cell c
6.7750
Å
α angle
83.48
°
β angle
63.57
°
γ angle
74.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Sm7Th
Tb
4.00 · 33.3%
Sm
7.00 · 58.3%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2894
eV/atom
Formation energy
0.2864
eV/atom
Corrected total energy
-55.5793
eV
Raw total energy
-55.5793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Tb2Th3 Tb2Sm Sm

Computed at

2022-04-20 14:56:16.958241

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: agm003670136).

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 agm003670136
data_agm003670136
_cell_length_a     6.03052
_cell_length_b     11.63194
_cell_length_c     6.77499
_cell_angle_alpha  83.48017
_cell_angle_beta   63.57297
_cell_angle_gamma  74.97607
_cell_volume       411.03240
_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 0.63835 0.22327 0.50002 1.00000
  Tb2 Tb 0.36165 0.77673 0.49998 1.00000
  Tb3 Tb 0.75295 0.68084 0.81325 1.00000
  Tb4 Tb 0.24705 0.31916 0.18675 1.00000
  Sm1 Sm 0.78748 0.92138 0.50365 1.00000
  Sm2 Sm 0.21252 0.07862 0.49635 1.00000
  Sm3 Sm 0.06019 0.67609 0.20353 1.00000
  Sm4 Sm 0.93981 0.32391 0.79647 1.00000
  Sm5 Sm 0.37001 0.50122 0.75875 1.00000
  Sm6 Sm 0.50000 0.00000 0.00000 1.00000
  Sm7 Sm 0.62999 0.49878 0.24125 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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