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Tb2Sm3Rh2

Alexandria ALEX

Alex-ID: agm009463559 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Sm3Rh2
Alex-ID
agm009463559
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.86
ų
Cell a
6.4069
Å
Cell b
6.4069
Å
Cell c
9.0543
Å
α angle
65.27
°
β angle
114.73
°
γ angle
145.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm3Rh2
Tb
2.00 · 28.6%
Sm
3.00 · 42.9%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-0.5311
eV/atom
Corrected total energy
-41.8561
eV
Raw total energy
-41.8561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4562
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B2C3_102_spg12

Decomposition

Sm3Rh Tb5Rh3 Tb7Rh3

Computed at

2025-04-19 03:49:37

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: agm009463559).

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 agm009463559
data_agm009463559
_cell_length_a     6.40694
_cell_length_b     6.40694
_cell_length_c     9.05431
_cell_angle_alpha  65.26577
_cell_angle_beta   114.73423
_cell_angle_gamma  145.15140
_cell_volume       190.86485
_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 0.88278 0.11722 0.07007 1.00000
  Tb2 Tb 0.11722 0.88278 0.92993 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.33465 0.66535 0.69461 1.00000
  Sm3 Sm 0.66535 0.33465 0.30539 1.00000
  Rh1 Rh 0.32246 0.67754 0.25483 1.00000
  Rh2 Rh 0.67754 0.32246 0.74517 1.00000
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