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TbSm2(DyRh)2

Alexandria ALEX

Alex-ID: agm018906348 · Space group: C2/m (#12)

Basic Information

Formula
TbSm2(DyRh)2
Alex-ID
agm018906348
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.45
ų
Cell a
6.3498
Å
Cell b
6.3498
Å
Cell c
8.9607
Å
α angle
65.58
°
β angle
114.42
°
γ angle
144.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm2(DyRh)2
Tb
1.00 · 14.3%
Sm
2.00 · 28.6%
Dy
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-0.5357
eV/atom
Corrected total energy
-41.7394
eV
Raw total energy
-41.7394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_58_spg2

Decomposition

Tb7Rh3 Sm3Rh Dy5Rh3 Sm

Computed at

2025-05-28 00:25:48

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: agm018906348).

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 agm018906348
data_agm018906348
_cell_length_a     6.34980
_cell_length_b     6.34980
_cell_length_c     8.96065
_cell_angle_alpha  65.57605
_cell_angle_beta   114.42395
_cell_angle_gamma  144.84341
_cell_volume       187.44979
_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 0.50000 1.00000
  Sm1 Sm 0.88664 0.11336 0.07256 1.00000
  Sm2 Sm 0.11336 0.88664 0.92744 1.00000
  Dy1 Dy 0.66917 0.33083 0.31245 1.00000
  Dy2 Dy 0.33083 0.66917 0.68755 1.00000
  Rh1 Rh 0.32048 0.67952 0.26200 1.00000
  Rh2 Rh 0.67952 0.32048 0.73800 1.00000
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