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Tb6Sm2Pd

Alexandria ALEX

Alex-ID: agm013134056 · Space group: Cm (#8)

Basic Information

Formula
Tb6Sm2Pd
Alex-ID
agm013134056
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
271.88
ų
Cell a
5.3142
Å
Cell b
6.2824
Å
Cell c
9.4125
Å
α angle
78.38
°
β angle
106.44
°
γ angle
115.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Sm2Pd
Tb
6.00 · 66.7%
Sm
2.00 · 22.2%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0826
eV/atom
Formation energy
-0.1250
eV/atom
Corrected total energy
-43.5591
eV
Raw total energy
-43.5591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
13.6800
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_1409_spg12

Decomposition

Tb2Sm Tb3Pd Sm

Computed at

2024-07-19 16:18:07.167942

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: agm013134056).

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 agm013134056
data_agm013134056
_cell_length_a     5.31423
_cell_length_b     6.28242
_cell_length_c     9.41251
_cell_angle_alpha  78.37753
_cell_angle_beta   106.43870
_cell_angle_gamma  115.03109
_cell_volume       271.88434
_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 0.34344 0.57340 0.23438 1.00000
  Tb2 Tb 0.04090 0.76881 0.43316 1.00000
  Tb3 Tb 0.69398 0.18770 0.32195 1.00000
  Tb4 Tb 0.78685 0.65722 0.03741 1.00000
  Tb5 Tb 0.43708 0.04459 0.94983 1.00000
  Tb6 Tb 0.39378 0.32277 0.58608 1.00000
  Sm1 Sm 0.08669 0.46123 0.83378 1.00000
  Sm2 Sm 0.73359 0.90620 0.68179 1.00000
  Pd1 Pd 0.06491 0.11306 0.13762 1.00000
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