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Tb2Pu2Mn3

Alexandria ALEX

Alex-ID: agm010048340 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pu2Mn3
Alex-ID
agm010048340
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.31
ų
Cell a
3.6770
Å
Cell b
5.8895
Å
Cell c
7.9511
Å
α angle
103.28
°
β angle
76.65
°
γ angle
71.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pu2Mn3
Tb
2.00 · 28.6%
Pu
2.00 · 28.6%
Mn
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2456
eV/atom
Formation energy
0.2197
eV/atom
Corrected total energy
-63.8993
eV
Raw total energy
-63.8993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
15.8114
Total magnetisation
10.1626
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

Tb2PuMn2 Pu Mn

Computed at

2024-03-30 22:06:43

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: agm010048340).

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 agm010048340
data_agm010048340
_cell_length_a     3.67698
_cell_length_b     5.88948
_cell_length_c     7.95114
_cell_angle_alpha  103.28264
_cell_angle_beta   76.65427
_cell_angle_gamma  71.69960
_cell_volume       150.30841
_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 0.69720 0.18796 0.41659 1.00000
  Tb2 Tb 0.30280 0.81204 0.58341 1.00000
  Pu1 Pu 0.15036 0.51726 0.18253 1.00000
  Pu2 Pu 0.84964 0.48274 0.81747 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.49523 0.14155 0.86724 1.00000
  Mn3 Mn 0.50477 0.85845 0.13276 1.00000
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