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TbPrY3

Alexandria ALEX

Alex-ID: agm003705355 · Space group: C2/c (#15)

Basic Information

Formula
TbPrY3
Alex-ID
agm003705355
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
666.37
ų
Cell a
9.8642
Å
Cell b
8.8051
Å
Cell c
8.8051
Å
α angle
117.72
°
β angle
95.24
°
γ angle
95.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPrY3
Tb
4.00 · 20.0%
Pr
4.00 · 20.0%
Y
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1217
eV/atom
Formation energy
0.1137
eV/atom
Corrected total energy
-112.9477
eV
Raw total energy
-112.9477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
29.7958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4878_spg15

Decomposition

TbPrY4 Tb5Y PrY2

Computed at

2022-04-18 03:54:54.886211

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: agm003705355).

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 agm003705355
data_agm003705355
_cell_length_a     9.86417
_cell_length_b     8.80514
_cell_length_c     8.80514
_cell_angle_alpha  117.71757
_cell_angle_beta   95.24283
_cell_angle_gamma  95.24283
_cell_volume       666.36507
_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 0.75000 0.40546 0.59454 1.00000
  Tb2 Tb 0.25000 0.01700 0.98300 1.00000
  Tb3 Tb 0.75000 0.98300 0.01700 1.00000
  Tb4 Tb 0.25000 0.59454 0.40546 1.00000
  Pr1 Pr 0.54390 0.29076 0.19164 1.00000
  Pr2 Pr 0.04390 0.19164 0.29076 1.00000
  Pr3 Pr 0.95610 0.80836 0.70924 1.00000
  Pr4 Pr 0.45610 0.70924 0.80836 1.00000
  Y1 Y 0.38204 0.29611 0.50428 1.00000
  Y2 Y 0.55691 0.12187 0.74304 1.00000
  Y3 Y 0.88204 0.50428 0.29611 1.00000
  Y4 Y 0.11796 0.49572 0.70389 1.00000
  Y5 Y 0.81358 0.97910 0.42304 1.00000
  Y6 Y 0.05691 0.74304 0.12187 1.00000
  Y7 Y 0.61796 0.70389 0.49572 1.00000
  Y8 Y 0.94309 0.25696 0.87813 1.00000
  Y9 Y 0.44309 0.87813 0.25696 1.00000
  Y10 Y 0.31358 0.42304 0.97910 1.00000
  Y11 Y 0.18642 0.02090 0.57696 1.00000
  Y12 Y 0.68642 0.57696 0.02090 1.00000
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