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Pu2Ti2Ge2C

Alexandria ALEX

Alex-ID: agm024598506 · Space group: I4/mmm (#139)

Basic Information

Formula
Pu2Ti2Ge2C
Alex-ID
agm024598506
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
132.14
ų
Cell a
8.0657
Å
Cell b
8.0657
Å
Cell c
8.0657
Å
α angle
149.84
°
β angle
149.84
°
γ angle
43.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Ti2Ge2C
Pu
2.00 · 28.6%
Ti
2.00 · 28.6%
Ge
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.6071
eV/atom
Corrected total energy
-67.1622
eV
Raw total energy
-67.1622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
16.7866
Total magnetisation
11.9674
μB

Additional Information

Prototype ID

AB2C2D2_204_spg139

Decomposition

Ti10Ge6C Pu5Ge3 Ti6C5 Ti3GeC2

Computed at

2024-11-07 01:58:28.566292

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: agm024598506).

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 agm024598506
data_agm024598506
_cell_length_a     8.06574
_cell_length_b     8.06574
_cell_length_c     8.06574
_cell_angle_alpha  149.83518
_cell_angle_beta   149.83518
_cell_angle_gamma  43.18340
_cell_volume       132.14085
_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 0.16957 0.16957 0.00000 1.00000
  Pu2 Pu 0.83043 0.83043 0.00000 1.00000
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.37775 0.37775 0.00000 1.00000
  Ge2 Ge 0.62225 0.62225 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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