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Tb5(Pr3Sc)2

Alexandria ALEX

Alex-ID: agm005657383 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Tb5(Pr3Sc)2
Alex-ID
agm005657383
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
872.28
ų
Cell a
3.5186
Å
Cell b
10.8874
Å
Cell c
22.7701
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(Pr3Sc)2
Tb
10.00 · 38.5%
Pr
12.00 · 46.2%
Sc
4.00 · 15.4%

Energy & Stability

Energy above hull
0.1551
eV/atom
Formation energy
0.1529
eV/atom
Corrected total energy
-125.0818
eV
Raw total energy
-125.0818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
39.0645
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B5C6_76_spg55

Decomposition

Tb5Pr3 Pr Sc

Computed at

2023-06-20 19:35:57.965769

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: agm005657383).

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 agm005657383
data_agm005657383
_cell_length_a     3.51858
_cell_length_b     10.88738
_cell_length_c     22.77009
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       872.27846
_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 0.33466 0.49359 1.00000
  Tb2 Tb 0.50000 0.66534 0.50641 1.00000
  Tb3 Tb 0.50000 0.83466 0.00641 1.00000
  Tb4 Tb 0.50000 0.16534 0.99359 1.00000
  Tb5 Tb 0.50000 0.58478 0.25059 1.00000
  Tb6 Tb 0.50000 0.41522 0.74941 1.00000
  Tb7 Tb 0.50000 0.08478 0.24941 1.00000
  Tb8 Tb 0.50000 0.91522 0.75059 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.00000 0.14017 0.38406 1.00000
  Pr2 Pr 0.00000 0.85983 0.61594 1.00000
  Pr3 Pr 0.00000 0.64017 0.11594 1.00000
  Pr4 Pr 0.00000 0.35983 0.88406 1.00000
  Pr5 Pr 0.50000 0.33428 0.13931 1.00000
  Pr6 Pr 0.50000 0.66572 0.86069 1.00000
  Pr7 Pr 0.50000 0.83428 0.36069 1.00000
  Pr8 Pr 0.50000 0.16572 0.63931 1.00000
  Pr9 Pr 0.00000 0.52887 0.38690 1.00000
  Pr10 Pr 0.00000 0.47113 0.61310 1.00000
  Pr11 Pr 0.00000 0.02887 0.11310 1.00000
  Pr12 Pr 0.00000 0.97113 0.88690 1.00000
  Sc1 Sc 0.00000 0.33463 0.27242 1.00000
  Sc2 Sc 0.00000 0.66537 0.72758 1.00000
  Sc3 Sc 0.00000 0.83463 0.22758 1.00000
  Sc4 Sc 0.00000 0.16537 0.77242 1.00000
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