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Tb8(PrY)3

Alexandria ALEX

Alex-ID: agm005690532 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Tb8(PrY)3
Alex-ID
agm005690532
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
470.21
ų
Cell a
5.7013
Å
Cell b
9.7441
Å
Cell c
9.7441
Å
α angle
101.55
°
β angle
72.99
°
γ angle
72.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8(PrY)3
Tb
8.00 · 57.1%
Pr
3.00 · 21.4%
Y
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1122
eV/atom
Formation energy
0.1063
eV/atom
Corrected total energy
-69.3111
eV
Raw total energy
-69.3111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
22.4308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Tb5Y PrY2 Tb5Pr

Computed at

2023-06-30 23:20:01.457364

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: agm005690532).

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 agm005690532
data_agm005690532
_cell_length_a     5.70131
_cell_length_b     9.74407
_cell_length_c     9.74407
_cell_angle_alpha  101.55066
_cell_angle_beta   72.99231
_cell_angle_gamma  72.99231
_cell_volume       470.21268
_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 0.66006 0.11821 0.56116 1.00000
  Tb2 Tb 0.33994 0.88179 0.43884 1.00000
  Tb3 Tb 0.66006 0.56116 0.11821 1.00000
  Tb4 Tb 0.33994 0.43884 0.88179 1.00000
  Tb5 Tb 0.84212 0.76069 0.55565 1.00000
  Tb6 Tb 0.15788 0.23931 0.44435 1.00000
  Tb7 Tb 0.84212 0.55565 0.76069 1.00000
  Tb8 Tb 0.15788 0.44435 0.23931 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.81642 0.18358 1.00000
  Pr3 Pr 1.00000 0.18358 0.81642 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.79751 0.20257 0.20257 1.00000
  Y3 Y 0.20249 0.79743 0.79743 1.00000
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