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Pu2MnTcGe2

Alexandria ALEX

Alex-ID: agm051767751 · Space group: P-1 (#2)

Basic Information

Formula
Pu2MnTcGe2
Alex-ID
agm051767751
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
215.41
ų
Cell a
5.7832
Å
Cell b
5.8166
Å
Cell c
8.0667
Å
α angle
124.59
°
β angle
105.19
°
γ angle
83.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2MnTcGe2
Pu
4.00 · 33.3%
Mn
2.00 · 16.7%
Tc
2.00 · 16.7%
Ge
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-0.2904
eV/atom
Corrected total energy
-118.3526
eV
Raw total energy
-118.3526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
23.0238
Total magnetisation
5.2656
μB

Additional Information

Prototype ID

ABC2D2_31_spg72

Decomposition

Pu4TcGe3 Pu4Mn7Ge6 Mn2Tc Pu4Tc7Ge6

Computed at

2024-12-30 12:53:59

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: agm051767751).

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 agm051767751
data_agm051767751
_cell_length_a     5.78317
_cell_length_b     5.81662
_cell_length_c     8.06671
_cell_angle_alpha  124.58996
_cell_angle_beta   105.19341
_cell_angle_gamma  83.23873
_cell_volume       215.41390
_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 0.89294 0.46131 0.63704 1.00000
  Pu2 Pu 0.10706 0.53869 0.36296 1.00000
  Pu3 Pu 0.58449 0.05049 0.36859 1.00000
  Pu4 Pu 0.41551 0.94951 0.63141 1.00000
  Mn1 Mn 0.24194 0.50162 0.99097 1.00000
  Mn2 Mn 0.75806 0.49838 0.00903 1.00000
  Tc1 Tc 0.25451 0.01077 0.02452 1.00000
  Tc2 Tc 0.74549 0.98923 0.97548 1.00000
  Ge1 Ge 0.94926 0.05984 0.75445 1.00000
  Ge2 Ge 0.43214 0.56203 0.76250 1.00000
  Ge3 Ge 0.56786 0.43797 0.23750 1.00000
  Ge4 Ge 0.05074 0.94016 0.24555 1.00000
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