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Tb5(Pr6Sm)2

Alexandria ALEX

Alex-ID: agm005650047 · Space group: C2/m (#12)

Basic Information

Formula
Tb5(Pr6Sm)2
Alex-ID
agm005650047
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
673.22
ų
Cell a
10.5400
Å
Cell b
9.4703
Å
Cell c
8.1252
Å
α angle
87.94
°
β angle
90.00
°
γ angle
123.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(Pr6Sm)2
Tb
5.00 · 26.3%
Pr
12.00 · 63.2%
Sm
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
0.1267
eV/atom
Corrected total energy
-87.6086
eV
Raw total energy
-87.6086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.8012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_32_spg12

Decomposition

Tb4Pr3Sm PrSm4 Pr

Computed at

2023-06-27 15:38:00.338316

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: agm005650047).

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 agm005650047
data_agm005650047
_cell_length_a     10.54000
_cell_length_b     9.47028
_cell_length_c     8.12517
_cell_angle_alpha  87.94436
_cell_angle_beta   90.00000
_cell_angle_gamma  123.81258
_cell_volume       673.22454
_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 0.24399 0.48798 0.51389 1.00000
  Tb2 Tb 0.34669 0.69339 0.08923 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.65331 0.30661 0.91077 1.00000
  Tb5 Tb 0.75601 0.51202 0.48611 1.00000
  Pr1 Pr 0.85785 0.71569 0.11451 1.00000
  Pr2 Pr 0.03830 0.62397 0.79247 1.00000
  Pr3 Pr 0.58567 0.62397 0.79247 1.00000
  Pr4 Pr 0.16771 0.78724 0.38851 1.00000
  Pr5 Pr 0.61953 0.78724 0.38851 1.00000
  Pr6 Pr 0.44724 0.89448 0.71311 1.00000
  Pr7 Pr 0.55276 0.10552 0.28689 1.00000
  Pr8 Pr 0.83229 0.21276 0.61149 1.00000
  Pr9 Pr 0.38047 0.21276 0.61149 1.00000
  Pr10 Pr 0.96170 0.37603 0.20753 1.00000
  Pr11 Pr 0.41433 0.37603 0.20753 1.00000
  Pr12 Pr 0.14215 0.28431 0.88549 1.00000
  Sm1 Sm 0.74549 0.00000 0.00000 1.00000
  Sm2 Sm 0.25451 0.00000 0.00000 1.00000
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