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Tb6Pm12Dy

Alexandria ALEX

Alex-ID: agm006118614 · Space group: R-3m (#166)

Basic Information

Formula
Tb6Pm12Dy
Alex-ID
agm006118614
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
656.73
ų
Cell a
9.8001
Å
Cell b
9.8001
Å
Cell c
9.8001
Å
α angle
111.74
°
β angle
111.74
°
γ angle
111.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Pm12Dy
Tb
6.00 · 31.6%
Pm
12.00 · 63.2%
Dy
1.00 · 5.3%

Energy & Stability

Energy above hull
0.3374
eV/atom
Formation energy
0.3313
eV/atom
Corrected total energy
-83.1095
eV
Raw total energy
-83.1095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
32.8606
Total magnetisation
0.6051
μB

Additional Information

Prototype ID

AB6C12_163_spg166

Decomposition

Tb2Pm3Dy Tb5Pm3 Pm

Computed at

2023-08-26 07:16:39.194774

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: agm006118614).

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 agm006118614
data_agm006118614
_cell_length_a     9.80008
_cell_length_b     9.80008
_cell_length_c     9.80008
_cell_angle_alpha  111.73877
_cell_angle_beta   111.73877
_cell_angle_gamma  111.73878
_cell_volume       656.72997
_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 0.72845 0.48463 0.72845 1.00000
  Tb2 Tb 0.72845 0.72845 0.48463 1.00000
  Tb3 Tb 0.48462 0.72845 0.72845 1.00000
  Tb4 Tb 0.27155 0.27155 0.51538 1.00000
  Tb5 Tb 0.27155 0.51538 0.27155 1.00000
  Tb6 Tb 0.51538 0.27155 0.27155 1.00000
  Pm1 Pm 0.88438 0.11562 0.50000 1.00000
  Pm2 Pm 0.27483 0.90929 0.27483 1.00000
  Pm3 Pm 0.27483 0.27483 0.90929 1.00000
  Pm4 Pm 0.09071 0.72517 0.72517 1.00000
  Pm5 Pm 0.72517 0.72517 0.09071 1.00000
  Pm6 Pm 0.72517 0.09071 0.72517 1.00000
  Pm7 Pm 0.50000 0.88438 0.11562 1.00000
  Pm8 Pm 0.11562 0.50000 0.88438 1.00000
  Pm9 Pm 0.11562 0.88438 0.50000 1.00000
  Pm10 Pm 0.50000 0.11562 0.88438 1.00000
  Pm11 Pm 0.88438 0.50000 0.11562 1.00000
  Pm12 Pm 0.90929 0.27483 0.27483 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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