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Tb3(PrY2)4

Alexandria ALEX

Alex-ID: agm005705579 · Space group: R-3m (#166)

Basic Information

Formula
Tb3(PrY2)4
Alex-ID
agm005705579
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
510.18
ų
Cell a
7.0300
Å
Cell b
7.0300
Å
Cell c
12.5922
Å
α angle
73.79
°
β angle
73.79
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(PrY2)4
Tb
3.00 · 20.0%
Pr
4.00 · 26.7%
Y
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1289
eV/atom
Formation energy
0.1208
eV/atom
Corrected total energy
-82.9249
eV
Raw total energy
-82.9249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.4480
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

Tb5Y PrY2 Tb5Pr

Computed at

2023-06-29 19:32:06.813860

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: agm005705579).

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 agm005705579
data_agm005705579
_cell_length_a     7.03003
_cell_length_b     7.03003
_cell_length_c     12.59218
_cell_angle_alpha  73.79072
_cell_angle_beta   73.79072
_cell_angle_gamma  59.99998
_cell_volume       510.18212
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.33624 0.33624 0.99128 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Pr4 Pr 0.66376 0.66376 0.00872 1.00000
  Y1 Y 0.24492 0.24492 0.26524 1.00000
  Y2 Y 0.24752 0.74986 0.25277 1.00000
  Y3 Y 0.74986 0.74986 0.25277 1.00000
  Y4 Y 0.74986 0.24752 0.25277 1.00000
  Y5 Y 0.75508 0.75508 0.73476 1.00000
  Y6 Y 0.75248 0.25014 0.74723 1.00000
  Y7 Y 0.25014 0.25014 0.74723 1.00000
  Y8 Y 0.25014 0.75248 0.74723 1.00000
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