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Tb8Pr5Y

Alexandria ALEX

Alex-ID: agm006114829 · Space group: C2/m (#12)

Basic Information

Formula
Tb8Pr5Y
Alex-ID
agm006114829
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
471.09
ų
Cell a
3.5774
Å
Cell b
17.0472
Å
Cell c
8.9502
Å
α angle
62.37
°
β angle
101.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Pr5Y
Tb
8.00 · 57.1%
Pr
5.00 · 35.7%
Y
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
0.0509
eV/atom
Corrected total energy
-66.7280
eV
Raw total energy
-66.7280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
20.9508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_168_spg12

Decomposition

Tb5Pr3 PrY2 Tb5Pr

Computed at

2023-08-11 13:46:05.618377

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: agm006114829).

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 agm006114829
data_agm006114829
_cell_length_a     3.57735
_cell_length_b     17.04719
_cell_length_c     8.95020
_cell_angle_alpha  62.36618
_cell_angle_beta   101.52805
_cell_angle_gamma  90.00000
_cell_volume       471.09207
_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 0.07723 0.27940 0.15447 1.00000
  Tb2 Tb 0.92278 0.72056 0.84556 1.00000
  Tb3 Tb 0.14649 0.55928 0.29299 1.00000
  Tb4 Tb 0.85340 0.44072 0.70680 1.00000
  Tb5 Tb 0.21661 0.85363 0.43322 1.00000
  Tb6 Tb 0.78346 0.14636 0.56692 1.00000
  Tb7 Tb 0.58128 0.77622 0.16257 1.00000
  Tb8 Tb 0.41871 0.22382 0.83743 1.00000
  Pr1 Pr 0.28634 0.64369 0.57268 1.00000
  Pr2 Pr 0.71359 0.35633 0.42718 1.00000
  Pr3 Pr 0.35568 0.93957 0.71136 1.00000
  Pr4 Pr 0.64442 0.06041 0.28883 1.00000
  Pr5 Pr 0.00002 0.00004 0.00005 1.00000
  Y1 Y 0.49997 0.49995 0.99994 1.00000
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