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Tb4PrY2Sc

Alexandria ALEX

Alex-ID: agm004855445 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb4PrY2Sc
Alex-ID
agm004855445
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
253.81
ų
Cell a
5.8892
Å
Cell b
9.3969
Å
Cell c
5.8777
Å
α angle
51.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4PrY2Sc
Tb
4.00 · 50.0%
Pr
1.00 · 12.5%
Y
2.00 · 25.0%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1423
eV/atom
Formation energy
0.1372
eV/atom
Corrected total energy
-41.4735
eV
Raw total energy
-41.4735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
18.5828
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

Tb5Y PrY2 Tb5Pr Sc

Computed at

2022-07-20 09:59:20.510971

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: agm004855445).

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 agm004855445
data_agm004855445
_cell_length_a     5.88922
_cell_length_b     9.39688
_cell_length_c     5.87772
_cell_angle_alpha  51.28729
_cell_angle_beta   89.99941
_cell_angle_gamma  89.99920
_cell_volume       253.80927
_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 0.00000 0.74600 0.75340 1.00000
  Tb2 Tb 1.00000 0.25400 0.24660 1.00000
  Tb3 Tb 0.50000 0.74650 0.25366 1.00000
  Tb4 Tb 0.50000 0.25350 0.74634 1.00000
  Pr1 Pr 0.50000 0.50000 1.00000 1.00000
  Y1 Y 0.00000 0.00000 1.00000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
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