Navigation

HEAS Data Platform · Materials Science Database

Pu2Tc3Os

Alexandria ALEX

Alex-ID: agm005687260 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Tc3Os
Alex-ID
agm005687260
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.93
ų
Cell a
5.1603
Å
Cell b
5.1603
Å
Cell c
5.3398
Å
α angle
99.68
°
β angle
114.72
°
γ angle
113.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Tc3Os
Pu
2.00 · 33.3%
Tc
3.00 · 50.0%
Os
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.0033
eV/atom
Corrected total energy
-71.0115
eV
Raw total energy
-71.0115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
15.0631
Total magnetisation
8.7402
μB

Additional Information

Prototype ID

AB2C3_2086_spg12

Decomposition

Tc2Os Pu Tc

Computed at

2023-08-25 05:45:24.949885

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: agm005687260).

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 agm005687260
data_agm005687260
_cell_length_a     5.16028
_cell_length_b     5.16028
_cell_length_c     5.33976
_cell_angle_alpha  99.68293
_cell_angle_beta   114.71784
_cell_angle_gamma  113.15758
_cell_volume       108.92985
_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
  Pu1 Pu 0.74766 0.37676 0.12442 1.00000
  Pu2 Pu 0.25234 0.62324 0.87558 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Tc2 Tc 0.00000 0.00000 0.50000 1.00000
  Tc3 Tc 0.50000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
Get direct link