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Tb2Pr(SmRh)2

Alexandria ALEX

Alex-ID: agm016765015 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pr(SmRh)2
Alex-ID
agm016765015
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.26
ų
Cell a
6.4322
Å
Cell b
6.4322
Å
Cell c
9.0886
Å
α angle
65.42
°
β angle
114.58
°
γ angle
144.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr(SmRh)2
Tb
2.00 · 28.6%
Pr
1.00 · 14.3%
Sm
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.5148
eV/atom
Corrected total energy
-41.8020
eV
Raw total energy
-41.8020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_69_spg12

Decomposition

Sm5Rh2 Tb5Rh3 Pr

Computed at

2025-05-22 11:19:02

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: agm016765015).

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 agm016765015
data_agm016765015
_cell_length_a     6.43224
_cell_length_b     6.43224
_cell_length_c     9.08855
_cell_angle_alpha  65.42216
_cell_angle_beta   114.57784
_cell_angle_gamma  144.96355
_cell_volume       194.26075
_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 0.11829 0.88171 0.43056 1.00000
  Tb2 Tb 0.88171 0.11829 0.56944 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.33486 0.66514 0.19724 1.00000
  Sm2 Sm 0.66514 0.33486 0.80276 1.00000
  Rh1 Rh 0.68060 0.31940 0.24883 1.00000
  Rh2 Rh 0.31940 0.68060 0.75117 1.00000
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