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Tb2PrY3

Alexandria ALEX

Alex-ID: agm015947643 · Space group: P-31m (#162)

Basic Information

Formula
Tb2PrY3
Alex-ID
agm015947643
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
391.52
ų
Cell a
6.2398
Å
Cell b
6.2398
Å
Cell c
11.6113
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PrY3
Tb
4.00 · 33.3%
Pr
2.00 · 16.7%
Y
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
0.0000
eV/atom
Corrected total energy
-66.8758
eV
Raw total energy
-66.8758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
15.5600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_703_spg12

Decomposition

TbPrY4 Tb5Y PrY2

Computed at

2025-01-25 09:21:27

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: agm015947643).

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 agm015947643
data_agm015947643
_cell_length_a     6.23984
_cell_length_b     6.23984
_cell_length_c     11.61131
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       391.52391
_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 0.66667 0.33333 0.50000 1.00000
  Tb2 Tb 0.33333 0.66667 0.50000 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.33333 0.66667 0.00000 1.00000
  Pr2 Pr 0.66667 0.33333 0.00000 1.00000
  Y1 Y 0.33243 0.00000 0.25234 1.00000
  Y2 Y 0.33243 0.33243 0.74766 1.00000
  Y3 Y 0.66757 0.00000 0.74766 1.00000
  Y4 Y 0.00000 0.33243 0.25234 1.00000
  Y5 Y 0.66757 0.66757 0.25234 1.00000
  Y6 Y 0.00000 0.66757 0.74766 1.00000
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