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TbSm3Tm8

Alexandria ALEX

Alex-ID: agm016166091 · Space group: Pm (#6)

Basic Information

Formula
TbSm3Tm8
Alex-ID
agm016166091
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
373.25
ų
Cell a
8.7580
Å
Cell b
3.5627
Å
Cell c
12.3076
Å
α angle
90.00
°
β angle
103.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm3Tm8
Tb
1.00 · 8.3%
Sm
3.00 · 25.0%
Tm
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
0.0025
eV/atom
Corrected total energy
-54.5450
eV
Raw total energy
-54.5450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
16.4382
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C8_427_spg8

Decomposition

SmTm2 Tb(SmTm3)2

Computed at

2025-03-02 03:33:34

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: agm016166091).

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 agm016166091
data_agm016166091
_cell_length_a     8.75799
_cell_length_b     3.56266
_cell_length_c     12.30758
_cell_angle_alpha  90.00000
_cell_angle_beta   103.59738
_cell_angle_gamma  90.00000
_cell_volume       373.25441
_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 0.33835 0.50000 0.26484 1.00000
  Sm1 Sm 0.99949 0.00000 0.12627 1.00000
  Sm2 Sm 0.66632 0.00000 0.73586 1.00000
  Sm3 Sm 0.00797 0.50000 0.87518 1.00000
  Tm1 Tm 0.34019 0.00000 0.01525 1.00000
  Tm2 Tm 0.00268 0.50000 0.37742 1.00000
  Tm3 Tm 0.66950 0.00000 0.23780 1.00000
  Tm4 Tm 0.66736 0.50000 0.48475 1.00000
  Tm5 Tm 0.33663 0.00000 0.51400 1.00000
  Tm6 Tm 0.33422 0.50000 0.76272 1.00000
  Tm7 Tm 0.66482 0.50000 0.98691 1.00000
  Tm8 Tm 0.00281 0.00000 0.62243 1.00000
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