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TbPr5Nd12

Alexandria ALEX

Alex-ID: agm066879166 · Space group: C2/m (#12)

Basic Information

Formula
TbPr5Nd12
Alex-ID
agm066879166
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
636.66
ų
Cell a
6.4002
Å
Cell b
6.4002
Å
Cell c
18.0669
Å
α angle
86.59
°
β angle
93.41
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr5Nd12
Tb
1.00 · 5.6%
Pr
5.00 · 27.8%
Nd
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
0.0080
eV/atom
Corrected total energy
-85.6761
eV
Raw total energy
-85.6761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
21.9179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_35_spg12

Decomposition

PrNd2 Tb4PrNd3 Nd

Computed at

2025-02-06 10:06:35

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: agm066879166).

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 agm066879166
data_agm066879166
_cell_length_a     6.40015
_cell_length_b     6.40015
_cell_length_c     18.06691
_cell_angle_alpha  86.58666
_cell_angle_beta   93.41334
_cell_angle_gamma  60.04861
_cell_volume       636.66470
_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
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.83333 0.83333 0.50000 1.00000
  Pr3 Pr 0.16667 0.16667 0.50000 1.00000
  Pr4 Pr 0.33340 0.33340 0.00000 1.00000
  Pr5 Pr 0.66660 0.66660 0.00000 1.00000
  Nd1 Nd 0.77720 0.22280 0.33287 1.00000
  Nd2 Nd 0.22280 0.77720 0.66713 1.00000
  Nd3 Nd 0.61196 0.38804 0.83357 1.00000
  Nd4 Nd 0.38804 0.61196 0.16643 1.00000
  Nd5 Nd 0.94381 0.72394 0.83357 1.00000
  Nd6 Nd 0.72394 0.94381 0.16643 1.00000
  Nd7 Nd 0.27606 0.05619 0.83357 1.00000
  Nd8 Nd 0.05619 0.27606 0.16643 1.00000
  Nd9 Nd 0.88901 0.44473 0.66710 1.00000
  Nd10 Nd 0.55527 0.11099 0.66710 1.00000
  Nd11 Nd 0.44473 0.88901 0.33290 1.00000
  Nd12 Nd 0.11099 0.55527 0.33290 1.00000
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