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Tb2Pr6Sm3Sc

Alexandria ALEX

Alex-ID: agm004649502 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pr6Sm3Sc
Alex-ID
agm004649502
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
405.18
ų
Cell a
6.3142
Å
Cell b
6.3142
Å
Cell c
11.9241
Å
α angle
95.06
°
β angle
95.06
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr6Sm3Sc
Tb
2.00 · 16.7%
Pr
6.00 · 50.0%
Sm
3.00 · 25.0%
Sc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
0.0290
eV/atom
Corrected total energy
-58.1222
eV
Raw total energy
-58.1222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
15.0134
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Tb4Pr3Sm PrSm4 Sc Pr

Computed at

2022-07-02 06:19:57.006099

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: agm004649502).

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 agm004649502
data_agm004649502
_cell_length_a     6.31421
_cell_length_b     6.31421
_cell_length_c     11.92414
_cell_angle_alpha  95.05867
_cell_angle_beta   95.05867
_cell_angle_gamma  120.01807
_cell_volume       405.18354
_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 0.33331 0.66669 0.00000 1.00000
  Tb2 Tb 0.66669 0.33331 0.00000 1.00000
  Pr1 Pr 0.91847 0.58853 0.75486 1.00000
  Pr2 Pr 0.75142 0.75142 0.24563 1.00000
  Pr3 Pr 0.08153 0.41147 0.24514 1.00000
  Pr4 Pr 0.58853 0.91847 0.75486 1.00000
  Pr5 Pr 0.24858 0.24858 0.75437 1.00000
  Pr6 Pr 0.41147 0.08153 0.24514 1.00000
  Sm1 Sm 0.16673 0.83327 0.50000 1.00000
  Sm2 Sm 0.83327 0.16673 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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