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Tb3(PrSm3)2

Alexandria ALEX

Alex-ID: agm003347232 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb3(PrSm3)2
Alex-ID
agm003347232
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
391.31
ų
Cell a
4.8007
Å
Cell b
4.8007
Å
Cell c
17.3148
Å
α angle
97.97
°
β angle
97.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(PrSm3)2
Tb
3.00 · 27.3%
Pr
2.00 · 18.2%
Sm
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2768
eV/atom
Formation energy
0.2726
eV/atom
Corrected total energy
-48.8071
eV
Raw total energy
-48.8071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6972
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C6_166_spg139

Decomposition

Tb4PrSm3 Tb4Pr3Sm PrSm4

Computed at

2022-02-02 18:58:07.250420

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: agm003347232).

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 agm003347232
data_agm003347232
_cell_length_a     4.80074
_cell_length_b     4.80074
_cell_length_c     17.31477
_cell_angle_alpha  97.96865
_cell_angle_beta   97.96865
_cell_angle_gamma  90.00000
_cell_volume       391.31052
_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
  Tb2 Tb 0.79975 0.79975 0.59950 1.00000
  Tb3 Tb 0.20025 0.20025 0.40050 1.00000
  Pr1 Pr 0.45413 0.45413 0.90827 1.00000
  Pr2 Pr 0.54587 0.54587 0.09173 1.00000
  Sm1 Sm 0.12228 0.62228 0.24457 1.00000
  Sm2 Sm 0.62228 0.12228 0.24457 1.00000
  Sm3 Sm 0.87772 0.37772 0.75543 1.00000
  Sm4 Sm 0.37772 0.87772 0.75543 1.00000
  Sm5 Sm 0.69852 0.69852 0.39705 1.00000
  Sm6 Sm 0.30148 0.30148 0.60295 1.00000
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