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Tb2Sm3YRh6

Alexandria ALEX

Alex-ID: agm011591908 · Space group: Cmmm (#65)

Basic Information

Formula
Tb2Sm3YRh6
Alex-ID
agm011591908
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
250.72
ų
Cell a
7.6830
Å
Cell b
7.6830
Å
Cell c
7.0873
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm3YRh6
Tb
2.00 · 16.7%
Sm
3.00 · 25.0%
Y
1.00 · 8.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-0.7707
eV/atom
Corrected total energy
-83.2556
eV
Raw total energy
-83.2556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
9.8833
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_176_spg12

Decomposition

Tb2YRh3 SmRh

Computed at

2025-01-07 06:06:01

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: agm011591908).

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 agm011591908
data_agm011591908
_cell_length_a     7.68299
_cell_length_b     7.68299
_cell_length_c     7.08731
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.17982
_cell_volume       250.72084
_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 0.66641 0.33359 0.00000 1.00000
  Tb2 Tb 0.33359 0.66641 0.00000 1.00000
  Sm1 Sm 0.33353 0.66647 0.50000 1.00000
  Sm2 Sm 0.66647 0.33353 0.50000 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.83299 0.16701 0.24373 1.00000
  Rh2 Rh 0.50000 0.50000 0.75587 1.00000
  Rh3 Rh 0.16701 0.83299 0.75627 1.00000
  Rh4 Rh 0.16701 0.83299 0.24373 1.00000
  Rh5 Rh 0.50000 0.50000 0.24413 1.00000
  Rh6 Rh 0.83299 0.16701 0.75627 1.00000
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