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Tb2Pr2Y5

Alexandria ALEX

Alex-ID: agm009908064 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pr2Y5
Alex-ID
agm009908064
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.58
ų
Cell a
6.2261
Å
Cell b
6.2261
Å
Cell c
14.8339
Å
α angle
69.50
°
β angle
69.50
°
γ angle
33.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr2Y5
Tb
2.00 · 22.2%
Pr
2.00 · 22.2%
Y
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
0.0170
eV/atom
Corrected total energy
-50.9944
eV
Raw total energy
-50.9944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_546_spg12

Decomposition

TbPrY4 Tb5Y PrY2

Computed at

2024-05-10 21:15:17.241232

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: agm009908064).

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 agm009908064
data_agm009908064
_cell_length_a     6.22608
_cell_length_b     6.22608
_cell_length_c     14.83390
_cell_angle_alpha  69.49894
_cell_angle_beta   69.49894
_cell_angle_gamma  33.65628
_cell_volume       296.58397
_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 0.77684 0.77684 0.89117 1.00000
  Tb2 Tb 0.22316 0.22316 0.10883 1.00000
  Pr1 Pr 0.33216 0.33216 0.66932 1.00000
  Pr2 Pr 0.66784 0.66784 0.33068 1.00000
  Y1 Y 0.88840 0.88840 0.44435 1.00000
  Y2 Y 0.11160 0.11160 0.55565 1.00000
  Y3 Y 0.44618 0.44618 0.22061 1.00000
  Y4 Y 0.55382 0.55382 0.77939 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
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