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Tb2(PuMn)3

Alexandria ALEX

Alex-ID: agm010086747 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Tb2(PuMn)3
Alex-ID
agm010086747
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
348.02
ų
Cell a
4.6063
Å
Cell b
6.4381
Å
Cell c
11.7353
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(PuMn)3
Tb
4.00 · 25.0%
Pu
6.00 · 37.5%
Mn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2223
eV/atom
Formation energy
0.1996
eV/atom
Corrected total energy
-156.3443
eV
Raw total energy
-156.3443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
36.4897
Total magnetisation
-6.7790
μB

Additional Information

Prototype ID

A2B3C3_182_spg59

Decomposition

Tb2PuMn2 Pu Mn

Computed at

2024-03-24 18:16:44.154247

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: agm010086747).

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 agm010086747
data_agm010086747
_cell_length_a     4.60626
_cell_length_b     6.43810
_cell_length_c     11.73532
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       348.01772
_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 0.00000 0.92973 0.85521 1.00000
  Tb2 Tb 0.50000 0.07027 0.35521 1.00000
  Tb3 Tb 0.00000 0.92973 0.14479 1.00000
  Tb4 Tb 0.50000 0.07027 0.64479 1.00000
  Pu1 Pu 0.50000 0.58490 0.29551 1.00000
  Pu2 Pu 0.00000 0.41510 0.79551 1.00000
  Pu3 Pu 0.50000 0.58490 0.70449 1.00000
  Pu4 Pu 0.00000 0.41510 0.20449 1.00000
  Pu5 Pu 0.00000 0.35454 0.50000 1.00000
  Pu6 Pu 0.50000 0.64546 0.00000 1.00000
  Mn1 Mn 0.00000 0.76568 0.38717 1.00000
  Mn2 Mn 0.50000 0.23432 0.88717 1.00000
  Mn3 Mn 0.00000 0.76568 0.61283 1.00000
  Mn4 Mn 0.50000 0.23432 0.11283 1.00000
  Mn5 Mn 0.50000 0.66775 0.50000 1.00000
  Mn6 Mn 0.00000 0.33225 0.00000 1.00000
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