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Tb2Pu5Mn2

Alexandria ALEX

Alex-ID: agm009689484 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pu5Mn2
Alex-ID
agm009689484
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.68
ų
Cell a
6.6588
Å
Cell b
6.6588
Å
Cell c
7.9838
Å
α angle
61.15
°
β angle
61.15
°
γ angle
39.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pu5Mn2
Tb
2.00 · 22.2%
Pu
5.00 · 55.6%
Mn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3341
eV/atom
Formation energy
0.3140
eV/atom
Corrected total energy
-96.4376
eV
Raw total energy
-96.4376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
17.7739
Total magnetisation
9.2869
μB

Additional Information

Prototype ID

A2B2C5_437_spg12

Decomposition

Tb2PuMn2 Pu

Computed at

2024-03-30 04:32:48

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: agm009689484).

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 agm009689484
data_agm009689484
_cell_length_a     6.65875
_cell_length_b     6.65875
_cell_length_c     7.98380
_cell_angle_alpha  61.14559
_cell_angle_beta   61.14559
_cell_angle_gamma  39.08071
_cell_volume       191.68301
_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 0.38970 0.38970 0.41807 1.00000
  Tb2 Tb 0.61030 0.61030 0.58193 1.00000
  Pu1 Pu 0.37043 0.37043 0.03136 1.00000
  Pu2 Pu 0.62957 0.62957 0.96864 1.00000
  Pu3 Pu 0.25049 0.25049 0.86796 1.00000
  Pu4 Pu 0.74951 0.74951 0.13204 1.00000
  Pu5 Pu 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.08816 0.08816 0.31750 1.00000
  Mn2 Mn 0.91184 0.91184 0.68250 1.00000
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