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TbPrY

Alexandria ALEX

Alex-ID: agm013208542 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TbPrY
Alex-ID
agm013208542
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
200.73
ų
Cell a
5.1138
Å
Cell b
5.1258
Å
Cell c
8.0777
Å
α angle
90.00
°
β angle
108.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPrY
Tb
2.00 · 33.3%
Pr
2.00 · 33.3%
Y
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
0.0210
eV/atom
Corrected total energy
-31.6327
eV
Raw total energy
-31.6327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8963
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_492_spg12

Decomposition

Tb5Pr3 PrY2 Tb5Pr

Computed at

2025-04-16 05:40:01

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: agm013208542).

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 agm013208542
data_agm013208542
_cell_length_a     5.11377
_cell_length_b     5.12582
_cell_length_c     8.07775
_cell_angle_alpha  90.00000
_cell_angle_beta   108.55398
_cell_angle_gamma  90.00000
_cell_volume       200.73097
_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 0.74938 0.25000 0.49910 1.00000
  Tb2 Tb 0.25062 0.75000 0.50090 1.00000
  Pr1 Pr 0.41593 0.25000 0.83190 1.00000
  Pr2 Pr 0.58407 0.75000 0.16810 1.00000
  Y1 Y 0.08487 0.25000 0.16954 1.00000
  Y2 Y 0.91513 0.75000 0.83046 1.00000
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