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Tb4PaRu5

Alexandria ALEX

Alex-ID: agm003659331 · Space group: I4 (#79)

Basic Information

Formula
Tb4PaRu5
Alex-ID
agm003659331
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
215.55
ų
Cell a
5.5301
Å
Cell b
6.8281
Å
Cell c
6.8281
Å
α angle
80.56
°
β angle
66.11
°
γ angle
66.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4PaRu5
Tb
4.00 · 40.0%
Pa
1.00 · 10.0%
Ru
5.00 · 50.0%

Energy & Stability

Energy above hull
0.3269
eV/atom
Formation energy
-0.1354
eV/atom
Corrected total energy
-75.7609
eV
Raw total energy
-75.7609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Tb4Ru3 Tb2PaRu3 TbRu2

Computed at

2022-04-07 22:59:07.159146

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: agm003659331).

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 agm003659331
data_agm003659331
_cell_length_a     5.53005
_cell_length_b     6.82812
_cell_length_c     6.82812
_cell_angle_alpha  80.56189
_cell_angle_beta   66.11219
_cell_angle_gamma  66.11219
_cell_volume       215.54958
_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 0.39161 0.40073 0.75882 1.00000
  Tb2 Tb 0.79233 0.75882 0.59927 1.00000
  Tb3 Tb 0.15042 0.24118 0.40073 1.00000
  Tb4 Tb 0.55115 0.59927 0.24118 1.00000
  Pa1 Pa 0.18483 0.00000 0.00000 1.00000
  Ru1 Ru 0.85464 0.33343 0.86920 1.00000
  Ru2 Ru 0.18808 0.86920 0.66657 1.00000
  Ru3 Ru 0.72385 0.13080 0.33343 1.00000
  Ru4 Ru 0.05728 0.66657 0.13080 1.00000
  Ru5 Ru 0.61610 0.00000 0.00000 1.00000
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