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Tb2PrSm6

Alexandria ALEX

Alex-ID: agm005582014 · Space group: C2/m (#12)

Basic Information

Formula
Tb2PrSm6
Alex-ID
agm005582014
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.70
ų
Cell a
3.4826
Å
Cell b
6.1319
Å
Cell c
17.7135
Å
α angle
117.24
°
β angle
84.36
°
γ angle
73.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PrSm6
Tb
2.00 · 22.2%
Pr
1.00 · 11.1%
Sm
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1939
eV/atom
Formation energy
0.1907
eV/atom
Corrected total energy
-40.6736
eV
Raw total energy
-40.6736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7301
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C6_1952_spg12

Decomposition

PrSm4 Sm Tb2Sm

Computed at

2023-07-09 06:16:35.280555

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: agm005582014).

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 agm005582014
data_agm005582014
_cell_length_a     3.48264
_cell_length_b     6.13192
_cell_length_c     17.71354
_cell_angle_alpha  117.23981
_cell_angle_beta   84.35847
_cell_angle_gamma  73.50230
_cell_volume       310.70261
_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 0.83268 0.50040 0.83424 1.00000
  Tb2 Tb 0.16732 0.49960 0.16576 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.43604 0.19055 0.93738 1.00000
  Sm2 Sm 0.56396 0.80945 0.06262 1.00000
  Sm3 Sm 0.77268 0.18688 0.26776 1.00000
  Sm4 Sm 0.10127 0.19206 0.60539 1.00000
  Sm5 Sm 0.22732 0.81312 0.73224 1.00000
  Sm6 Sm 0.89873 0.80794 0.39461 1.00000
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