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Tb6Pr2NdTh3

Alexandria ALEX

Alex-ID: agm017960366 · Space group: P-31m (#162)

Basic Information

Formula
Tb6Pr2NdTh3
Alex-ID
agm017960366
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
395.27
ų
Cell a
6.2823
Å
Cell b
6.2823
Å
Cell c
11.5643
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Pr2NdTh3
Tb
6.00 · 50.0%
Pr
2.00 · 16.7%
Nd
1.00 · 8.3%
Th
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
0.0012
eV/atom
Corrected total energy
-64.3866
eV
Raw total energy
-64.3866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

Tb4Pr3Nd Tb5Pr Tb4PrNd3 Tb2Th3

Computed at

2025-03-02 01:49:39

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: agm017960366).

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 agm017960366
data_agm017960366
_cell_length_a     6.28233
_cell_length_b     6.28233
_cell_length_c     11.56429
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       395.26727
_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 0.33301 0.00000 0.25735 1.00000
  Tb2 Tb 0.33301 0.33301 0.74265 1.00000
  Tb3 Tb 0.66699 0.00000 0.74265 1.00000
  Tb4 Tb 0.00000 0.33301 0.25735 1.00000
  Tb5 Tb 0.66699 0.66699 0.25735 1.00000
  Tb6 Tb 0.00000 0.66699 0.74265 1.00000
  Pr1 Pr 0.33333 0.66667 0.00000 1.00000
  Pr2 Pr 0.66667 0.33333 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.66667 0.33333 0.50000 1.00000
  Th2 Th 0.33333 0.66667 0.50000 1.00000
  Th3 Th 0.00000 0.00000 0.50000 1.00000
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