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Tb2Pu2Sc5

Alexandria ALEX

Alex-ID: agm009706685 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pu2Sc5
Alex-ID
agm009706685
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.72
ų
Cell a
5.8842
Å
Cell b
5.8842
Å
Cell c
12.2602
Å
α angle
70.01
°
β angle
70.01
°
γ angle
34.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pu2Sc5
Tb
2.00 · 22.2%
Pu
2.00 · 22.2%
Sc
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1254
eV/atom
Formation energy
0.1254
eV/atom
Corrected total energy
-68.4576
eV
Raw total energy
-68.4576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_502_spg2

Decomposition

Tb Pu Sc

Computed at

2024-04-06 14:58:18

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: agm009706685).

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 agm009706685
data_agm009706685
_cell_length_a     5.88425
_cell_length_b     5.88425
_cell_length_c     12.26021
_cell_angle_alpha  70.01121
_cell_angle_beta   70.01121
_cell_angle_gamma  34.71657
_cell_volume       225.72381
_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 0.67431 0.67431 0.62708 1.00000
  Tb2 Tb 0.32569 0.32569 0.37292 1.00000
  Pu1 Pu 0.70474 0.70474 0.96856 1.00000
  Pu2 Pu 0.29526 0.29526 0.03144 1.00000
  Sc1 Sc 0.98506 0.98506 0.13591 1.00000
  Sc2 Sc 0.01494 0.01494 0.86409 1.00000
  Sc3 Sc 0.64914 0.64914 0.25380 1.00000
  Sc4 Sc 0.35086 0.35086 0.74620 1.00000
  Sc5 Sc 0.00000 0.00000 0.50000 1.00000
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