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Tb(PrNd4)2

Alexandria ALEX

Alex-ID: agm003517618 · Space group: C2/m (#12)

Basic Information

Formula
Tb(PrNd4)2
Alex-ID
agm003517618
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.54
ų
Cell a
6.8489
Å
Cell b
10.4288
Å
Cell c
10.4288
Å
α angle
38.56
°
β angle
59.73
°
γ angle
59.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(PrNd4)2
Tb
1.00 · 9.1%
Pr
2.00 · 18.2%
Nd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1531
eV/atom
Formation energy
0.1520
eV/atom
Corrected total energy
-50.7071
eV
Raw total energy
-50.7071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_286_spg12

Decomposition

PrNd2 Tb4PrNd3 Nd

Computed at

2022-03-17 06:17:37.751125

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: agm003517618).

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 agm003517618
data_agm003517618
_cell_length_a     6.84891
_cell_length_b     10.42883
_cell_length_c     10.42883
_cell_angle_alpha  38.55574
_cell_angle_beta   59.73314
_cell_angle_gamma  59.73314
_cell_volume       392.54425
_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 0.58510 0.80381 0.80381 1.00000
  Pr2 Pr 0.41490 0.19619 0.19619 1.00000
  Nd1 Nd 0.23079 0.34959 0.82390 1.00000
  Nd2 Nd 0.76921 0.17610 0.65041 1.00000
  Nd3 Nd 0.17195 0.75603 0.75603 1.00000
  Nd4 Nd 0.82805 0.24397 0.24397 1.00000
  Nd5 Nd 0.23079 0.82390 0.34959 1.00000
  Nd6 Nd 0.76921 0.65041 0.17610 1.00000
  Nd7 Nd 0.73168 0.59078 0.59078 1.00000
  Nd8 Nd 0.26832 0.40922 0.40922 1.00000
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