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PuMnTc

Alexandria ALEX

Alex-ID: agm005691948 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
PuMnTc
Alex-ID
agm005691948
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
103.84
ų
Cell a
4.9316
Å
Cell b
5.3094
Å
Cell c
5.3094
Å
α angle
62.94
°
β angle
62.33
°
γ angle
62.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMnTc
Pu
2.00 · 33.3%
Mn
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
0.0271
eV/atom
Corrected total energy
-67.5723
eV
Raw total energy
-67.5723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
16.4434
Total magnetisation
4.5865
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Mn2Tc Pu Tc

Computed at

2023-06-17 20:52:13.971865

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: agm005691948).

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 agm005691948
data_agm005691948
_cell_length_a     4.93161
_cell_length_b     5.30942
_cell_length_c     5.30942
_cell_angle_alpha  62.94331
_cell_angle_beta   62.32723
_cell_angle_gamma  62.32723
_cell_volume       103.84250
_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 0.86972 0.38028 0.38028 1.00000
  Pu2 Pu 0.13028 0.61972 0.61972 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.00000 1.00000
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