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TbPu3Mn2

Alexandria ALEX

Alex-ID: agm071621889 · Space group: Cmmm (#65)

Basic Information

Formula
TbPu3Mn2
Alex-ID
agm071621889
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
129.88
ų
Cell a
6.0096
Å
Cell b
6.0096
Å
Cell c
4.1830
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPu3Mn2
Tb
1.00 · 16.7%
Pu
3.00 · 50.0%
Mn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2635
eV/atom
Formation energy
0.2484
eV/atom
Corrected total energy
-64.4766
eV
Raw total energy
-64.4765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
15.5929
Total magnetisation
1.8354
μB

Additional Information

Prototype ID

AB2C3_611_spg65

Decomposition

Tb2PuMn2 Pu Mn

Computed at

2025-04-13 19:29:00

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: agm071621889).

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 agm071621889
data_agm071621889
_cell_length_a     6.00964
_cell_length_b     6.00964
_cell_length_c     4.18303
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.71476
_cell_volume       129.88064
_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 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.17459 0.82541 0.00000 1.00000
  Mn2 Mn 0.82541 0.17459 0.00000 1.00000
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