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Tb5(PrY)2

Alexandria ALEX

Alex-ID: agm009644295 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb5(PrY)2
Alex-ID
agm009644295
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.46
ų
Cell a
8.0347
Å
Cell b
8.0347
Å
Cell c
8.0486
Å
α angle
72.59
°
β angle
72.59
°
γ angle
36.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(PrY)2
Tb
5.00 · 55.6%
Pr
2.00 · 22.2%
Y
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
0.0211
eV/atom
Corrected total energy
-45.4655
eV
Raw total energy
-45.4655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_352_spg12

Decomposition

PrY2 Tb5Pr

Computed at

2024-05-15 23:35:49.198421

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: agm009644295).

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 agm009644295
data_agm009644295
_cell_length_a     8.03474
_cell_length_b     8.03474
_cell_length_c     8.04857
_cell_angle_alpha  72.59064
_cell_angle_beta   72.59064
_cell_angle_gamma  36.96094
_cell_volume       296.46262
_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 0.33371 0.33371 0.50030 1.00000
  Tb2 Tb 0.66629 0.66629 0.49970 1.00000
  Tb3 Tb 0.22132 0.22132 0.16860 1.00000
  Tb4 Tb 0.77868 0.77868 0.83140 1.00000
  Tb5 Tb 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.11229 0.11229 0.83170 1.00000
  Pr2 Pr 0.88771 0.88771 0.16830 1.00000
  Y1 Y 0.44336 0.44336 0.83194 1.00000
  Y2 Y 0.55664 0.55664 0.16806 1.00000
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