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TbPr4Nd2Sm

Alexandria ALEX

Alex-ID: agm004866038 · Space group: C2/c (#15)

Basic Information

Formula
TbPr4Nd2Sm
Alex-ID
agm004866038
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
569.09
ų
Cell a
9.6941
Å
Cell b
9.6941
Å
Cell c
12.0933
Å
α angle
128.47
°
β angle
128.47
°
γ angle
88.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr4Nd2Sm
Tb
2.00 · 12.5%
Pr
8.00 · 50.0%
Nd
4.00 · 25.0%
Sm
2.00 · 12.5%

Energy & Stability

Energy above hull
0.3694
eV/atom
Formation energy
0.3673
eV/atom
Corrected total energy
-70.1956
eV
Raw total energy
-70.1956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
37.5789
Total magnetisation
-0.0067
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

PrNd2 Tb4PrNd3 PrSm4 Pr

Computed at

2022-07-19 11:46:05.223942

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: agm004866038).

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 agm004866038
data_agm004866038
_cell_length_a     9.69414
_cell_length_b     9.69413
_cell_length_c     12.09326
_cell_angle_alpha  128.47039
_cell_angle_beta   128.47048
_cell_angle_gamma  88.08124
_cell_volume       569.09408
_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 0.50000 0.50000 1.00000
  Tb2 Tb 0.99999 0.00000 1.00000 1.00000
  Pr1 Pr 0.24674 0.75350 0.99941 1.00000
  Pr2 Pr 0.74649 0.25326 0.50059 1.00000
  Pr3 Pr 0.25350 0.74673 0.49941 1.00000
  Pr4 Pr 0.75327 0.24650 0.00059 1.00000
  Pr5 Pr 0.69884 0.69763 0.94603 1.00000
  Pr6 Pr 0.80236 0.80116 0.55397 1.00000
  Pr7 Pr 0.19763 0.19885 0.44603 1.00000
  Pr8 Pr 0.30115 0.30237 0.05397 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.50000 0.50000 1.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.00001 1.00000
  Sm2 Sm 1.00000 0.50000 0.49999 1.00000
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