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Tb5Pr6Sm

Alexandria ALEX

Alex-ID: agm006118978 · Space group: Immm (#71)

Basic Information

Formula
Tb5Pr6Sm
Alex-ID
agm006118978
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
410.03
ų
Cell a
5.1730
Å
Cell b
10.2362
Å
Cell c
9.6354
Å
α angle
122.09
°
β angle
105.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Pr6Sm
Pr
6.00 · 50.0%
Tb
5.00 · 41.7%
Sm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
0.0178
eV/atom
Corrected total energy
-56.3749
eV
Raw total energy
-56.3749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
16.3302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Tb5Pr3 Tb4Pr3Sm Pr

Computed at

2023-09-03 23:17:56.099350

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: agm006118978).

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 agm006118978
data_agm006118978
_cell_length_a     5.17301
_cell_length_b     10.23624
_cell_length_c     9.63544
_cell_angle_alpha  122.08992
_cell_angle_beta   105.55931
_cell_angle_gamma  89.99619
_cell_volume       410.03299
_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 0.83323 0.58263 0.66644 1.00000
  Pr2 Pr 0.83320 0.08376 0.66638 1.00000
  Pr3 Pr 0.50003 0.74908 0.00003 1.00000
  Pr4 Pr 0.49997 0.25092 0.99997 1.00000
  Pr5 Pr 0.16680 0.91624 0.33362 1.00000
  Pr6 Pr 0.16677 0.41737 0.33356 1.00000
  Tb1 Tb 0.66706 0.16699 0.33405 1.00000
  Tb2 Tb 0.33324 0.33319 0.66646 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.66676 0.66681 0.33354 1.00000
  Tb5 Tb 0.33294 0.83301 0.66595 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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