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TbSm3(DyS3)2

Alexandria ALEX

Alex-ID: agm004611751 · Space group: C2/m (#12)

Basic Information

Formula
TbSm3(DyS3)2
Alex-ID
agm004611751
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.42
ų
Cell a
6.8516
Å
Cell b
6.8516
Å
Cell c
6.8814
Å
α angle
99.52
°
β angle
99.52
°
γ angle
120.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm3(DyS3)2
Tb
1.00 · 8.3%
Sm
3.00 · 25.0%
Dy
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-2.3468
eV/atom
Corrected total energy
-80.9373
eV
Raw total energy
-76.9565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
5.1448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

SmDy4S5 Tb2DyS3 Sm4DyS5

Computed at

2022-06-30 04:24:16.756861

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: agm004611751).

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 agm004611751
data_agm004611751
_cell_length_a     6.85162
_cell_length_b     6.85162
_cell_length_c     6.88138
_cell_angle_alpha  99.52275
_cell_angle_beta   99.52275
_cell_angle_gamma  120.18481
_cell_volume       263.42279
_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 0.00000 1.00000
  Sm1 Sm 0.16609 0.83391 0.50000 1.00000
  Sm2 Sm 0.83391 0.16609 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.33342 0.66658 0.00000 1.00000
  Dy2 Dy 0.66658 0.33342 0.00000 1.00000
  S1 S 0.91975 0.58516 0.75909 1.00000
  S2 S 0.74553 0.74553 0.24050 1.00000
  S3 S 0.08025 0.41484 0.24091 1.00000
  S4 S 0.58516 0.91975 0.75909 1.00000
  S5 S 0.25447 0.25447 0.75950 1.00000
  S6 S 0.41484 0.08025 0.24091 1.00000
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