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Tb2Pr6NdSm3

Alexandria ALEX

Alex-ID: agm004656705 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pr6NdSm3
Alex-ID
agm004656705
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
417.30
ų
Cell a
6.3628
Å
Cell b
6.3628
Å
Cell c
12.0914
Å
α angle
95.03
°
β angle
95.03
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr6NdSm3
Tb
2.00 · 16.7%
Pr
6.00 · 50.0%
Nd
1.00 · 8.3%
Sm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
0.0159
eV/atom
Corrected total energy
-56.7206
eV
Raw total energy
-56.7206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
16.5922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Tb4Pr3Nd Tb4PrNd3 PrSm4 Pr

Computed at

2022-06-28 21:53:43.394080

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: agm004656705).

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 agm004656705
data_agm004656705
_cell_length_a     6.36283
_cell_length_b     6.36283
_cell_length_c     12.09140
_cell_angle_alpha  95.03432
_cell_angle_beta   95.03432
_cell_angle_gamma  120.01527
_cell_volume       417.29571
_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 0.33343 0.66657 0.00000 1.00000
  Tb2 Tb 0.66657 0.33343 0.00000 1.00000
  Pr1 Pr 0.91642 0.58232 0.75066 1.00000
  Pr2 Pr 0.74961 0.74961 0.24925 1.00000
  Pr3 Pr 0.08358 0.41768 0.24934 1.00000
  Pr4 Pr 0.58232 0.91642 0.75066 1.00000
  Pr5 Pr 0.25039 0.25039 0.75075 1.00000
  Pr6 Pr 0.41768 0.08358 0.24934 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.16689 0.83311 0.50000 1.00000
  Sm2 Sm 0.83311 0.16689 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
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