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Tb6Pr5Th2

Alexandria ALEX

Alex-ID: agm005669148 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Tb6Pr5Th2
Alex-ID
agm005669148
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
892.18
ų
Cell a
3.6192
Å
Cell b
11.6476
Å
Cell c
21.1643
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Pr5Th2
Tb
12.00 · 46.2%
Pr
10.00 · 38.5%
Th
4.00 · 15.4%

Energy & Stability

Energy above hull
0.1168
eV/atom
Formation energy
0.1118
eV/atom
Corrected total energy
-130.2089
eV
Raw total energy
-130.2089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.2009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Tb5Pr3 Tb2Th3 Pr

Computed at

2023-06-21 18:41:21.120258

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: agm005669148).

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 agm005669148
data_agm005669148
_cell_length_a     3.61919
_cell_length_b     11.64762
_cell_length_c     21.16427
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       892.17924
_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 0.06195 0.35180 1.00000
  Tb2 Tb 0.00000 0.93805 0.64820 1.00000
  Tb3 Tb 0.00000 0.56195 0.14820 1.00000
  Tb4 Tb 0.00000 0.43805 0.85180 1.00000
  Tb5 Tb 0.50000 0.31352 0.12386 1.00000
  Tb6 Tb 0.50000 0.68648 0.87614 1.00000
  Tb7 Tb 0.50000 0.81352 0.37614 1.00000
  Tb8 Tb 0.50000 0.18648 0.62386 1.00000
  Tb9 Tb 0.00000 0.58121 0.43789 1.00000
  Tb10 Tb 0.00000 0.41879 0.56211 1.00000
  Tb11 Tb 0.00000 0.08121 0.06211 1.00000
  Tb12 Tb 0.00000 0.91879 0.93789 1.00000
  Pr1 Pr 0.50000 0.30825 0.42110 1.00000
  Pr2 Pr 0.50000 0.69175 0.57890 1.00000
  Pr3 Pr 0.50000 0.80825 0.07890 1.00000
  Pr4 Pr 0.50000 0.19175 0.92110 1.00000
  Pr5 Pr 0.50000 0.56193 0.29469 1.00000
  Pr6 Pr 0.50000 0.43807 0.70531 1.00000
  Pr7 Pr 0.50000 0.06193 0.20531 1.00000
  Pr8 Pr 0.50000 0.93807 0.79468 1.00000
  Pr9 Pr 0.50000 0.50000 0.00000 1.00000
  Pr10 Pr 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.30850 0.26394 1.00000
  Th2 Th 0.00000 0.69150 0.73606 1.00000
  Th3 Th 0.00000 0.80850 0.23606 1.00000
  Th4 Th 0.00000 0.19150 0.76394 1.00000
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