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Tb6Pr2Sm3

Alexandria ALEX

Alex-ID: agm005595075 · Space group: C2/m (#12)

Basic Information

Formula
Tb6Pr2Sm3
Alex-ID
agm005595075
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.62
ų
Cell a
6.1877
Å
Cell b
6.1979
Å
Cell c
11.7908
Å
α angle
84.92
°
β angle
79.79
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Pr2Sm3
Tb
6.00 · 54.5%
Pr
2.00 · 18.2%
Sm
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1872
eV/atom
Formation energy
0.1828
eV/atom
Corrected total energy
-49.5219
eV
Raw total energy
-49.5219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1074
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B3C6_250_spg12

Decomposition

Tb4PrSm3 Tb5Pr Tb4Pr3Sm

Computed at

2023-06-12 19:29:11.866719

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: agm005595075).

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 agm005595075
data_agm005595075
_cell_length_a     6.18774
_cell_length_b     6.19793
_cell_length_c     11.79079
_cell_angle_alpha  84.92369
_cell_angle_beta   79.79001
_cell_angle_gamma  60.05436
_cell_volume       385.61835
_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 0.41616 0.66685 0.75121 1.00000
  Tb2 Tb 0.74951 0.00000 0.75155 1.00000
  Tb3 Tb 0.08300 0.33315 0.75121 1.00000
  Tb4 Tb 0.25049 1.00000 0.24845 1.00000
  Tb5 Tb 0.58384 0.33315 0.24879 1.00000
  Tb6 Tb 0.91700 0.66685 0.24879 1.00000
  Pr1 Pr 0.16665 0.66670 0.50000 1.00000
  Pr2 Pr 0.83335 0.33330 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.33555 0.32890 0.00000 1.00000
  Sm3 Sm 0.66445 0.67110 1.00000 1.00000
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