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Tb4Pr2YSc

Alexandria ALEX

Alex-ID: agm004855441 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb4Pr2YSc
Alex-ID
agm004855441
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
256.32
ų
Cell a
5.0536
Å
Cell b
5.0492
Å
Cell c
11.2449
Å
α angle
63.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pr2YSc
Tb
4.00 · 50.0%
Pr
2.00 · 25.0%
Y
1.00 · 12.5%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
0.0377
eV/atom
Corrected total energy
-40.5905
eV
Raw total energy
-40.5905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
12.0393
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Tb5Pr3 PrY2 Tb5Pr Sc

Computed at

2022-07-20 10:26:15.000184

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: agm004855441).

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 agm004855441
data_agm004855441
_cell_length_a     5.05364
_cell_length_b     5.04923
_cell_length_c     11.24489
_cell_angle_alpha  63.29017
_cell_angle_beta   89.99960
_cell_angle_gamma  89.99963
_cell_volume       256.31788
_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 0.75596 0.74427 1.00000
  Tb2 Tb 1.00000 0.24405 0.25573 1.00000
  Tb3 Tb 0.50000 0.74497 0.25497 1.00000
  Tb4 Tb 0.50000 0.25503 0.74502 1.00000
  Pr1 Pr 0.00000 0.00000 1.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 1.00000 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
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