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Tb5PmNd6

Alexandria ALEX

Alex-ID: agm003678876 · Space group: C2/m (#12)

Basic Information

Formula
Tb5PmNd6
Alex-ID
agm003678876
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.62
ų
Cell a
11.9629
Å
Cell b
6.2985
Å
Cell c
6.2981
Å
α angle
60.00
°
β angle
84.98
°
γ angle
79.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5PmNd6
Tb
5.00 · 41.7%
Pm
1.00 · 8.3%
Nd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
0.0144
eV/atom
Corrected total energy
-56.3734
eV
Raw total energy
-56.3734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
15.1372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_52_spg12

Decomposition

Tb5Nd3 TbPmNd Nd

Computed at

2022-04-10 00:03:32.061093

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: agm003678876).

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 agm003678876
data_agm003678876
_cell_length_a     11.96292
_cell_length_b     6.29855
_cell_length_c     6.29808
_cell_angle_alpha  59.99757
_cell_angle_beta   84.97779
_cell_angle_gamma  79.91721
_cell_volume       404.61909
_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 0.50000 0.16675 0.66651 1.00000
  Tb2 Tb 0.00000 0.33335 0.33329 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tb4 Tb 1.00000 0.66665 0.66671 1.00000
  Tb5 Tb 0.50000 0.83325 0.33349 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.74907 0.08285 0.33382 1.00000
  Nd2 Nd 0.25093 0.58333 0.33382 1.00000
  Nd3 Nd 0.25073 0.25088 1.00000 1.00000
  Nd4 Nd 0.74927 0.74912 0.00000 1.00000
  Nd5 Nd 0.74907 0.41667 0.66618 1.00000
  Nd6 Nd 0.25093 0.91715 0.66618 1.00000
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