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Tb3SmPt12

Alexandria ALEX

Alex-ID: agm047668602 · Space group: P4/mmm (#123)

Basic Information

Formula
Tb3SmPt12
Alex-ID
agm047668602
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
283.94
ų
Cell a
4.1474
Å
Cell b
4.1474
Å
Cell c
16.5073
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3SmPt12
Tb
3.00 · 18.8%
Sm
1.00 · 6.3%
Pt
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.9579
eV/atom
Corrected total energy
-107.0025
eV
Raw total energy
-107.0025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
13.8568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

TbSm4Pt15 Tb4SmPt15

Computed at

2024-10-16 01:49:52.939421

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: agm047668602).

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 agm047668602
data_agm047668602
_cell_length_a     4.14737
_cell_length_b     4.14737
_cell_length_c     16.50734
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.93807
_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 0.00000 0.00000 0.25117 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.00000 0.74883 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.25141 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
  Pt4 Pt 0.50000 0.50000 0.74859 1.00000
  Pt5 Pt 0.50000 0.00000 0.12728 1.00000
  Pt6 Pt 0.50000 0.00000 0.37570 1.00000
  Pt7 Pt 0.50000 0.00000 0.62430 1.00000
  Pt8 Pt 0.50000 0.00000 0.87272 1.00000
  Pt9 Pt 0.00000 0.50000 0.12728 1.00000
  Pt10 Pt 0.00000 0.50000 0.37570 1.00000
  Pt11 Pt 0.00000 0.50000 0.62430 1.00000
  Pt12 Pt 0.00000 0.50000 0.87272 1.00000
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