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Tb6Sm2DyTm

Alexandria ALEX

Alex-ID: agm004983160 · Space group: C2/c (#15)

Basic Information

Formula
Tb6Sm2DyTm
Alex-ID
agm004983160
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
649.15
ų
Cell a
9.6396
Å
Cell b
8.7844
Å
Cell c
8.7844
Å
α angle
118.09
°
β angle
94.32
°
γ angle
94.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Sm2DyTm
Tb
12.00 · 60.0%
Sm
4.00 · 20.0%
Dy
2.00 · 10.0%
Tm
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1274
eV/atom
Formation energy
0.1184
eV/atom
Corrected total energy
-90.2648
eV
Raw total energy
-90.2648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
26.7290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

Tb4SmTm4 Tb5Sm Tb2Sm Tb(SmDy3)2

Computed at

2022-08-02 18:51:30.619135

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: agm004983160).

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 agm004983160
data_agm004983160
_cell_length_a     9.63960
_cell_length_b     8.78437
_cell_length_c     8.78437
_cell_angle_alpha  118.09152
_cell_angle_beta   94.31823
_cell_angle_gamma  94.31823
_cell_volume       649.14564
_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 0.05631 0.12484 0.74908 1.00000
  Tb2 Tb 0.44369 0.25092 0.87516 1.00000
  Tb3 Tb 0.94369 0.87516 0.25092 1.00000
  Tb4 Tb 0.55631 0.74908 0.12484 1.00000
  Tb5 Tb 0.31287 0.98154 0.42730 1.00000
  Tb6 Tb 0.18713 0.57270 0.01846 1.00000
  Tb7 Tb 0.68713 0.01846 0.57270 1.00000
  Tb8 Tb 0.81287 0.42730 0.98154 1.00000
  Tb9 Tb 0.11984 0.70862 0.49702 1.00000
  Tb10 Tb 0.38016 0.50298 0.29138 1.00000
  Tb11 Tb 0.88016 0.29138 0.50298 1.00000
  Tb12 Tb 0.61984 0.49702 0.70862 1.00000
  Sm1 Sm 0.45715 0.80358 0.70021 1.00000
  Sm2 Sm 0.04285 0.29979 0.19642 1.00000
  Sm3 Sm 0.54285 0.19642 0.29979 1.00000
  Sm4 Sm 0.95715 0.70021 0.80358 1.00000
  Dy1 Dy 0.25000 0.97971 0.02029 1.00000
  Dy2 Dy 0.75000 0.02029 0.97971 1.00000
  Tm1 Tm 0.25000 0.40804 0.59196 1.00000
  Tm2 Tm 0.75000 0.59196 0.40804 1.00000
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