Navigation

HEAS Data Platform · Materials Science Database

Tb2Pu2Mn3

Alexandria ALEX

Alex-ID: agm009979656 · Space group: R-3m (#166)

Basic Information

Formula
Tb2Pu2Mn3
Alex-ID
agm009979656
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
144.95
ų
Cell a
4.3582
Å
Cell b
4.3599
Å
Cell c
9.1621
Å
α angle
76.22
°
β angle
103.76
°
γ angle
120.01
°

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
0.1005
eV/atom
Formation energy
0.0747
eV/atom
Corrected total energy
-64.9146
eV
Raw total energy
-64.9146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
8.5285
Total magnetisation
4.1622
μB

Additional Information

Prototype ID

A2B2C3_43_spg166

Decomposition

Tb2PuMn2 Pu Mn

Computed at

2024-04-19 04:43:25.302691

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: agm009979656).

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 agm009979656
data_agm009979656
_cell_length_a     4.35823
_cell_length_b     4.35986
_cell_length_c     9.16210
_cell_angle_alpha  76.21518
_cell_angle_beta   103.76363
_cell_angle_gamma  120.00513
_cell_volume       144.95044
_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 0.87779 0.12224 0.63344 1.00000
  Tb2 Tb 0.12221 0.87776 0.36656 1.00000
  Pu1 Pu 0.61935 0.38082 0.85753 1.00000
  Pu2 Pu 0.38065 0.61918 0.14247 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.72660 0.27429 0.17928 1.00000
  Mn3 Mn 0.27340 0.72571 0.82072 1.00000
Get direct link