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Tb2Pr5Y2

Alexandria ALEX

Alex-ID: agm009782888 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb2Pr5Y2
Alex-ID
agm009782888
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.05
ų
Cell a
6.3094
Å
Cell b
6.3094
Å
Cell c
15.0432
Å
α angle
69.54
°
β angle
69.54
°
γ angle
33.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr5Y2
Tb
2.00 · 22.2%
Pr
5.00 · 55.6%
Y
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
0.0161
eV/atom
Corrected total energy
-45.9654
eV
Raw total energy
-45.9654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_442_spg12

Decomposition

Tb5Pr3 PrY2 Pr

Computed at

2024-05-15 23:49:03.510456

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: agm009782888).

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 agm009782888
data_agm009782888
_cell_length_a     6.30936
_cell_length_b     6.30936
_cell_length_c     15.04317
_cell_angle_alpha  69.53803
_cell_angle_beta   69.53803
_cell_angle_gamma  33.66831
_cell_volume       309.05184
_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 0.88704 0.88704 0.94550 1.00000
  Tb2 Tb 0.11296 0.11296 0.05450 1.00000
  Pr1 Pr 0.33469 0.33469 0.16477 1.00000
  Pr2 Pr 0.66531 0.66531 0.83523 1.00000
  Pr3 Pr 0.55595 0.55595 0.27600 1.00000
  Pr4 Pr 0.44405 0.44405 0.72400 1.00000
  Pr5 Pr 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.22200 0.22200 0.61014 1.00000
  Y2 Y 0.77800 0.77800 0.38986 1.00000
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