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Tb2(PrSb)5

Alexandria ALEX

Alex-ID: agm003374599 · Space group: C2/m (#12)

Basic Information

Formula
Tb2(PrSb)5
Alex-ID
agm003374599
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.11
ų
Cell a
4.4809
Å
Cell b
7.7056
Å
Cell c
12.9522
Å
α angle
109.09
°
β angle
90.00
°
γ angle
106.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(PrSb)5
Tb
2.00 · 16.7%
Pr
5.00 · 41.7%
Sb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1174
eV/atom
Formation energy
-0.9183
eV/atom
Corrected total energy
-64.8160
eV
Raw total energy
-64.8160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
9.1306
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B5C5_55_spg12

Decomposition

Pr4Sb3 Tb5Sb3 PrSb

Computed at

2022-02-08 20:53:16.922117

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: agm003374599).

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 agm003374599
data_agm003374599
_cell_length_a     4.48090
_cell_length_b     7.70559
_cell_length_c     12.95216
_cell_angle_alpha  109.09187
_cell_angle_beta   90.00000
_cell_angle_gamma  106.90324
_cell_volume       402.11214
_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 0.04366 0.08732 0.78892 1.00000
  Tb2 Tb 0.95634 0.91268 0.21108 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.66084 0.32167 0.04047 1.00000
  Pr3 Pr 0.72855 0.45711 0.34660 1.00000
  Pr4 Pr 0.27145 0.54289 0.65340 1.00000
  Pr5 Pr 0.33916 0.67833 0.95953 1.00000
  Sb1 Sb 0.11686 0.23372 0.42450 1.00000
  Sb2 Sb 0.68602 0.37204 0.78887 1.00000
  Sb3 Sb 0.31398 0.62796 0.21113 1.00000
  Sb4 Sb 0.88314 0.76628 0.57550 1.00000
  Sb5 Sb 0.00000 0.00000 0.00000 1.00000
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