Navigation

HEAS Data Platform · Materials Science Database

Tb(PrAu)3

Alexandria ALEX

Alex-ID: agm003545307 · Space group: C2/m (#12)

Basic Information

Formula
Tb(PrAu)3
Alex-ID
agm003545307
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.16
ų
Cell a
7.3817
Å
Cell b
7.3817
Å
Cell c
7.4346
Å
α angle
91.07
°
β angle
91.07
°
γ angle
96.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(PrAu)3
Tb
2.00 · 14.3%
Pr
6.00 · 42.9%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1181
eV/atom
Formation energy
-0.5869
eV/atom
Corrected total energy
-65.8493
eV
Raw total energy
-65.8493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
11.4974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

Pr2Au PrAu TbAu

Computed at

2022-04-04 04:12:52.900388

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: agm003545307).

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 agm003545307
data_agm003545307
_cell_length_a     7.38172
_cell_length_b     7.38172
_cell_length_c     7.43456
_cell_angle_alpha  91.06690
_cell_angle_beta   91.06690
_cell_angle_gamma  96.72255
_cell_volume       402.16474
_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 0.74653 0.74653 0.87631 1.00000
  Tb2 Tb 0.25347 0.25347 0.12369 1.00000
  Pr1 Pr 0.65285 0.65285 0.37701 1.00000
  Pr2 Pr 0.17702 0.82298 0.50000 1.00000
  Pr3 Pr 0.82298 0.17702 0.50000 1.00000
  Pr4 Pr 0.25906 0.74094 0.00000 1.00000
  Pr5 Pr 0.74094 0.25906 0.00000 1.00000
  Pr6 Pr 0.34715 0.34715 0.62299 1.00000
  Au1 Au 0.93593 0.93593 0.18411 1.00000
  Au2 Au 0.97911 0.50278 0.72334 1.00000
  Au3 Au 0.50278 0.97911 0.72334 1.00000
  Au4 Au 0.02089 0.49722 0.27666 1.00000
  Au5 Au 0.49722 0.02089 0.27666 1.00000
  Au6 Au 0.06407 0.06407 0.81589 1.00000
Get direct link