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Sr5Tb12Pu

Alexandria ALEX

Alex-ID: agm013023331 · Space group: Cm (#8)

Basic Information

Formula
Sr5Tb12Pu
Alex-ID
agm013023331
Elements
3
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
647.03
ų
Cell a
10.6018
Å
Cell b
10.6018
Å
Cell c
6.4147
Å
α angle
83.93
°
β angle
83.93
°
γ angle
64.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Tb12Pu
Sr
5.00 · 27.8%
Tb
12.00 · 66.7%
Pu
1.00 · 5.6%

Energy & Stability

Energy above hull
0.1971
eV/atom
Formation energy
0.1971
eV/atom
Corrected total energy
-74.8198
eV
Raw total energy
-74.8198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
36.8929
Total magnetisation
6.4820
μB

Additional Information

Prototype ID

AB5C12_73_spg8

Decomposition

Sr Tb Pu

Computed at

2024-07-13 20:19:26.717397

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: agm013023331).

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 agm013023331
data_agm013023331
_cell_length_a     10.60179
_cell_length_b     10.60179
_cell_length_c     6.41472
_cell_angle_alpha  83.93151
_cell_angle_beta   83.93151
_cell_angle_gamma  64.75956
_cell_volume       647.03489
_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
  Sr1 Sr 0.50057 0.50057 0.59230 1.00000
  Sr2 Sr 0.83642 0.83642 0.48830 1.00000
  Sr3 Sr 0.16243 0.16243 0.38423 1.00000
  Sr4 Sr 0.33846 0.33846 0.01093 1.00000
  Sr5 Sr 0.66299 0.66299 0.90216 1.00000
  Tb1 Tb 0.83553 0.16337 0.62280 1.00000
  Tb2 Tb 0.16337 0.83553 0.62280 1.00000
  Tb3 Tb 0.70075 0.30085 0.12196 1.00000
  Tb4 Tb 0.30085 0.70075 0.12196 1.00000
  Tb5 Tb 0.00522 0.66701 0.00271 1.00000
  Tb6 Tb 0.66701 0.00522 0.00271 1.00000
  Tb7 Tb 0.33102 0.99636 0.88210 1.00000
  Tb8 Tb 0.99636 0.33102 0.88210 1.00000
  Tb9 Tb 0.84341 0.49055 0.38519 1.00000
  Tb10 Tb 0.50880 0.15516 0.50789 1.00000
  Tb11 Tb 0.49055 0.84341 0.38519 1.00000
  Tb12 Tb 0.15516 0.50880 0.50789 1.00000
  Pu1 Pu 0.00069 0.00069 0.07688 1.00000
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