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Tb4PrCu4

Alexandria ALEX

Alex-ID: agm003593014 · Space group: P4_2/n (#86)

Basic Information

Formula
Tb4PrCu4
Alex-ID
agm003593014
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
463.48
ų
Cell a
5.6556
Å
Cell b
9.0527
Å
Cell c
9.0527
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4PrCu4
Tb
8.00 · 44.4%
Pr
2.00 · 11.1%
Cu
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2078
eV/atom
Formation energy
0.0087
eV/atom
Corrected total energy
-79.7499
eV
Raw total energy
-79.7499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
25.3423
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB4C4_177_spg86

Decomposition

Pr TbCu

Computed at

2022-04-04 18:21:19.280989

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: agm003593014).

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 agm003593014
data_agm003593014
_cell_length_a     5.65558
_cell_length_b     9.05269
_cell_length_c     9.05269
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       463.48115
_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 0.40027 0.33031 0.90881 1.00000
  Tb2 Tb 0.90027 0.59119 0.83031 1.00000
  Tb3 Tb 0.40027 0.66969 0.09119 1.00000
  Tb4 Tb 0.09973 0.16969 0.59119 1.00000
  Tb5 Tb 0.59973 0.90881 0.66969 1.00000
  Tb6 Tb 0.09973 0.83031 0.40881 1.00000
  Tb7 Tb 0.90027 0.40881 0.16969 1.00000
  Tb8 Tb 0.59973 0.09119 0.33031 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.61424 0.77921 0.35445 1.00000
  Cu2 Cu 0.61424 0.22079 0.64555 1.00000
  Cu3 Cu 0.11424 0.85445 0.72079 1.00000
  Cu4 Cu 0.88576 0.27921 0.85445 1.00000
  Cu5 Cu 0.88576 0.72079 0.14555 1.00000
  Cu6 Cu 0.38576 0.35445 0.22079 1.00000
  Cu7 Cu 0.38576 0.64555 0.77921 1.00000
  Cu8 Cu 0.11424 0.14555 0.27921 1.00000
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