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TbPrNd6

Alexandria ALEX

Alex-ID: agm040893153 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
TbPrNd6
Alex-ID
agm040893153
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
280.17
ų
Cell a
6.3462
Å
Cell b
3.6790
Å
Cell c
12.1971
Å
α angle
90.00
°
β angle
100.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPrNd6
Tb
1.00 · 12.5%
Pr
1.00 · 12.5%
Nd
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
0.0194
eV/atom
Corrected total energy
-37.8951
eV
Raw total energy
-37.8951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
12.9217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_285_spg10

Decomposition

PrNd2 Tb4PrNd3 Nd

Computed at

2025-07-01 08:42:20

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: agm040893153).

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 agm040893153
data_agm040893153
_cell_length_a     6.34620
_cell_length_b     3.67896
_cell_length_c     12.19708
_cell_angle_alpha  90.00000
_cell_angle_beta   100.30968
_cell_angle_gamma  90.00000
_cell_volume       280.17272
_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 0.00000 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.74932 0.00000 0.24744 1.00000
  Nd2 Nd 0.25068 0.00000 0.75256 1.00000
  Nd3 Nd 0.74979 0.50000 0.75189 1.00000
  Nd4 Nd 0.25021 0.50000 0.24811 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Nd6 Nd 0.00000 0.50000 0.50000 1.00000
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