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TbSm5Tm12

Alexandria ALEX

Alex-ID: agm013115016 · Space group: Cm (#8)

Basic Information

Formula
TbSm5Tm12
Alex-ID
agm013115016
Elements
3
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
561.48
ų
Cell a
10.1081
Å
Cell b
10.1081
Å
Cell c
6.1631
Å
α angle
84.21
°
β angle
95.79
°
γ angle
116.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm5Tm12
Tb
1.00 · 5.6%
Sm
5.00 · 27.8%
Tm
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
0.0060
eV/atom
Corrected total energy
-81.8005
eV
Raw total energy
-81.8005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
24.1089
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB5C12_94_spg12

Decomposition

SmTm2 Tb(SmTm3)2

Computed at

2025-03-02 03:34:26

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: agm013115016).

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 agm013115016
data_agm013115016
_cell_length_a     10.10812
_cell_length_b     10.10812
_cell_length_c     6.16312
_cell_angle_alpha  84.20839
_cell_angle_beta   95.79161
_cell_angle_gamma  116.10001
_cell_volume       561.48392
_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 0.00066 0.99934 0.89231 1.00000
  Sm1 Sm 0.50066 0.49934 0.39285 1.00000
  Sm2 Sm 0.83387 0.16613 0.50057 1.00000
  Sm3 Sm 0.16581 0.83419 0.60750 1.00000
  Sm4 Sm 0.33333 0.66667 0.99989 1.00000
  Sm5 Sm 0.66605 0.33395 0.10817 1.00000
  Tm1 Tm 0.16736 0.16691 0.38795 1.00000
  Tm2 Tm 0.83309 0.83264 0.38795 1.00000
  Tm3 Tm 0.33188 0.33139 0.88811 1.00000
  Tm4 Tm 0.66861 0.66812 0.88811 1.00000
  Tm5 Tm 0.66625 0.99854 0.99990 1.00000
  Tm6 Tm 0.00146 0.33375 0.99990 1.00000
  Tm7 Tm 0.99874 0.66637 0.11138 1.00000
  Tm8 Tm 0.33363 0.00126 0.11138 1.00000
  Tm9 Tm 0.49859 0.16546 0.61203 1.00000
  Tm10 Tm 0.16512 0.49838 0.49985 1.00000
  Tm11 Tm 0.83454 0.50141 0.61203 1.00000
  Tm12 Tm 0.50162 0.83488 0.49985 1.00000
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