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TbPr3Au4

Alexandria ALEX

Alex-ID: agm005954530 · Space group: P4/mmm (#123)

Basic Information

Formula
TbPr3Au4
Alex-ID
agm005954530
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
204.39
ų
Cell a
3.6986
Å
Cell b
3.6986
Å
Cell c
14.9407
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr3Au4
Pr
3.00 · 37.5%
Au
4.00 · 50.0%
Tb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0410
eV/atom
Formation energy
-0.7706
eV/atom
Corrected total energy
-38.2584
eV
Raw total energy
-38.2583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
5.3874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

PrAu TbAu

Computed at

2023-10-03 15:06:29.546790

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: agm005954530).

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 agm005954530
data_agm005954530
_cell_length_a     3.69865
_cell_length_b     3.69865
_cell_length_c     14.94067
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.38828
_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
  Pr1 Pr 0.50000 0.50000 0.24627 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.75373 1.00000
  Au1 Au 0.00000 0.00000 0.88753 1.00000
  Au2 Au 0.00000 0.00000 0.11247 1.00000
  Au3 Au 0.00000 0.00000 0.37393 1.00000
  Au4 Au 0.00000 0.00000 0.62607 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
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