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TbPaRh4

Alexandria ALEX

Alex-ID: agm003752155 · Space group: P-1 (#2)

Basic Information

Formula
TbPaRh4
Alex-ID
agm003752155
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
228.22
ų
Cell a
5.2313
Å
Cell b
6.2823
Å
Cell c
7.4930
Å
α angle
85.60
°
β angle
111.30
°
γ angle
87.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPaRh4
Tb
2.00 · 16.7%
Pa
2.00 · 16.7%
Rh
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2369
eV/atom
Formation energy
-0.6375
eV/atom
Corrected total energy
-94.7238
eV
Raw total energy
-94.7238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
5.4790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1172_spg15

Decomposition

PaRh3 TbRh

Computed at

2022-04-18 23:09:05.902871

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: agm003752155).

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 agm003752155
data_agm003752155
_cell_length_a     5.23130
_cell_length_b     6.28231
_cell_length_c     7.49298
_cell_angle_alpha  85.60009
_cell_angle_beta   111.29911
_cell_angle_gamma  87.93487
_cell_volume       228.21610
_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 0.86396 0.75452 0.99564 1.00000
  Tb2 Tb 0.13604 0.24548 0.00436 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.52173 0.13692 0.82128 1.00000
  Rh2 Rh 0.70552 0.38592 0.17351 1.00000
  Rh3 Rh 0.47827 0.86308 0.17872 1.00000
  Rh4 Rh 0.29448 0.61408 0.82649 1.00000
  Rh5 Rh 0.99465 0.98799 0.68498 1.00000
  Rh6 Rh 0.30300 0.51105 0.31515 1.00000
  Rh7 Rh 0.00535 0.01201 0.31502 1.00000
  Rh8 Rh 0.69700 0.48895 0.68485 1.00000
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