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Tb5PmSm5

Alexandria ALEX

Alex-ID: agm003674897 · Space group: P-6m2 (#187)

Basic Information

Formula
Tb5PmSm5
Alex-ID
agm003674897
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
380.54
ų
Cell a
6.1360
Å
Cell b
6.1360
Å
Cell c
11.6707
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5PmSm5
Tb
5.00 · 45.5%
Pm
1.00 · 9.1%
Sm
5.00 · 45.5%

Energy & Stability

Energy above hull
0.3063
eV/atom
Formation energy
0.3030
eV/atom
Corrected total energy
-48.1974
eV
Raw total energy
-48.1974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2546
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB5C5_44_spg187

Decomposition

Tb4Pm3Sm Sm Tb2Sm

Computed at

2022-04-09 15:49:45.666452

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: agm003674897).

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 agm003674897
data_agm003674897
_cell_length_a     6.13601
_cell_length_b     6.13601
_cell_length_c     11.67068
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       380.53871
_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 0.33521 0.16761 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.26566 1.00000
  Tb3 Tb 0.83239 0.66479 0.50000 1.00000
  Tb4 Tb 0.83239 0.16761 0.50000 1.00000
  Tb5 Tb 0.00000 0.00000 0.73434 1.00000
  Pm1 Pm 0.33333 0.66667 0.00000 1.00000
  Sm1 Sm 0.66667 0.33333 0.15695 1.00000
  Sm2 Sm 0.66667 0.33333 0.84305 1.00000
  Sm3 Sm 0.33333 0.66667 0.32244 1.00000
  Sm4 Sm 0.33333 0.66667 0.67756 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
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