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Tb2Pr8Y

Alexandria ALEX

Alex-ID: agm003514769 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb2Pr8Y
Alex-ID
agm003514769
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.47
ų
Cell a
6.7754
Å
Cell b
10.4726
Å
Cell c
10.4726
Å
α angle
38.43
°
β angle
59.92
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr8Y
Tb
2.00 · 18.2%
Pr
8.00 · 72.7%
Y
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1655
eV/atom
Formation energy
0.1632
eV/atom
Corrected total energy
-52.2035
eV
Raw total energy
-52.2035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.2342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_286_spg12

Decomposition

Tb5Pr3 PrY2 Pr

Computed at

2022-03-18 15:29:49.586105

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: agm003514769).

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 agm003514769
data_agm003514769
_cell_length_a     6.77536
_cell_length_b     10.47263
_cell_length_c     10.47263
_cell_angle_alpha  38.43412
_cell_angle_beta   59.91705
_cell_angle_gamma  59.91705
_cell_volume       391.46532
_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 0.58297 0.80394 0.80394 1.00000
  Tb2 Tb 0.41703 0.19606 0.19606 1.00000
  Pr1 Pr 0.23322 0.34883 0.82501 1.00000
  Pr2 Pr 0.76678 0.17499 0.65117 1.00000
  Pr3 Pr 0.16784 0.75588 0.75588 1.00000
  Pr4 Pr 0.83216 0.24412 0.24412 1.00000
  Pr5 Pr 0.23322 0.82501 0.34883 1.00000
  Pr6 Pr 0.76678 0.65117 0.17499 1.00000
  Pr7 Pr 0.72700 0.59485 0.59485 1.00000
  Pr8 Pr 0.27300 0.40515 0.40515 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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