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Tb(PmNd2)6

Alexandria ALEX

Alex-ID: agm006118028 · Space group: R-3m (#166)

Basic Information

Formula
Tb(PmNd2)6
Alex-ID
agm006118028
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
703.09
ų
Cell a
9.9218
Å
Cell b
9.9218
Å
Cell c
9.9218
Å
α angle
111.09
°
β angle
111.09
°
γ angle
111.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(PmNd2)6
Tb
1.00 · 5.3%
Pm
6.00 · 31.6%
Nd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.3975
eV/atom
Formation energy
0.3879
eV/atom
Corrected total energy
-83.0353
eV
Raw total energy
-83.0353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.3915
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_228_spg166

Decomposition

Pm2Nd TbPmNd Nd

Computed at

2023-08-26 02:02:26.746362

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: agm006118028).

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 agm006118028
data_agm006118028
_cell_length_a     9.92184
_cell_length_b     9.92184
_cell_length_c     9.92184
_cell_angle_alpha  111.09447
_cell_angle_beta   111.09446
_cell_angle_gamma  111.09446
_cell_volume       703.08805
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.64379 0.26867 0.64379 1.00000
  Pm2 Pm 0.64379 0.64379 0.26867 1.00000
  Pm3 Pm 0.26867 0.64379 0.64379 1.00000
  Pm4 Pm 0.35621 0.35621 0.73133 1.00000
  Pm5 Pm 0.35621 0.73133 0.35621 1.00000
  Pm6 Pm 0.73133 0.35621 0.35621 1.00000
  Nd1 Nd 0.89204 0.10796 0.50000 1.00000
  Nd2 Nd 0.25490 0.99354 0.25490 1.00000
  Nd3 Nd 0.25490 0.25490 0.99354 1.00000
  Nd4 Nd 0.00646 0.74510 0.74510 1.00000
  Nd5 Nd 0.74510 0.74510 0.00646 1.00000
  Nd6 Nd 0.74510 0.00646 0.74510 1.00000
  Nd7 Nd 0.50000 0.89204 0.10796 1.00000
  Nd8 Nd 0.10796 0.50000 0.89204 1.00000
  Nd9 Nd 0.10796 0.89204 0.50000 1.00000
  Nd10 Nd 0.50000 0.10796 0.89204 1.00000
  Nd11 Nd 0.89204 0.50000 0.10796 1.00000
  Nd12 Nd 0.99354 0.25490 0.25490 1.00000
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