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TbPr6Sm5

Alexandria ALEX

Alex-ID: agm006118977 · Space group: Immm (#71)

Basic Information

Formula
TbPr6Sm5
Alex-ID
agm006118977
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
417.83
ų
Cell a
5.1950
Å
Cell b
10.3338
Å
Cell c
9.6963
Å
α angle
122.20
°
β angle
105.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr6Sm5
Pr
6.00 · 50.0%
Tb
1.00 · 8.3%
Sm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
0.0170
eV/atom
Corrected total energy
-56.7501
eV
Raw total energy
-56.7501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
17.3147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Tb4Pr3Sm PrSm4 Pr

Computed at

2023-09-03 23:48:44.829068

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: agm006118977).

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 agm006118977
data_agm006118977
_cell_length_a     5.19502
_cell_length_b     10.33375
_cell_length_c     9.69629
_cell_angle_alpha  122.19885
_cell_angle_beta   105.53557
_cell_angle_gamma  90.00255
_cell_volume       417.82954
_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
  Pr1 Pr 0.83358 0.58428 0.66717 1.00000
  Pr2 Pr 0.83359 0.08290 0.66717 1.00000
  Pr3 Pr 0.50000 0.75105 1.00000 1.00000
  Pr4 Pr 0.50000 0.24895 0.00000 1.00000
  Pr5 Pr 0.16641 0.91710 0.33283 1.00000
  Pr6 Pr 0.16642 0.41572 0.33283 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.66650 0.16650 0.33300 1.00000
  Sm2 Sm 0.33349 0.33349 0.66697 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Sm4 Sm 0.66651 0.66651 0.33303 1.00000
  Sm5 Sm 0.33350 0.83350 0.66700 1.00000
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