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Tb4PuP5

Alexandria ALEX

Alex-ID: agm006106955 · Space group: I4/m (#87)

Basic Information

Formula
Tb4PuP5
Alex-ID
agm006106955
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
229.37
ų
Cell a
5.6785
Å
Cell b
6.9609
Å
Cell c
6.9609
Å
α angle
80.42
°
β angle
65.93
°
γ angle
65.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4PuP5
Tb
4.00 · 40.0%
Pu
1.00 · 10.0%
P
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-1.5105
eV/atom
Corrected total energy
-75.0153
eV
Raw total energy
-75.0153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
13.2175
Total magnetisation
4.8481
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

TbPuP2 TbP

Computed at

2023-10-17 21:01:44

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: agm006106955).

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 agm006106955
data_agm006106955
_cell_length_a     5.67851
_cell_length_b     6.96087
_cell_length_c     6.96087
_cell_angle_alpha  80.42300
_cell_angle_beta   65.92777
_cell_angle_gamma  65.92776
_cell_volume       229.36816
_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 0.40148 0.40053 0.79850 1.00000
  Tb2 Tb 0.80201 0.79850 0.59947 1.00000
  Tb3 Tb 0.19998 0.20150 0.40053 1.00000
  Tb4 Tb 0.60051 0.59947 0.20150 1.00000
  Pu1 Pu 0.00110 0.00000 0.00000 1.00000
  P1 P 0.90291 0.39454 0.80165 1.00000
  P2 P 0.29744 0.80165 0.60546 1.00000
  P3 P 0.70456 0.19835 0.39454 1.00000
  P4 P 0.09910 0.60546 0.19835 1.00000
  P5 P 0.50120 0.00000 0.00000 1.00000
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