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Pu2Ti4Ga2H

Alexandria ALEX

Alex-ID: agm006458103 · Space group: I4/mmm (#139)

Basic Information

Formula
Pu2Ti4Ga2H
Alex-ID
agm006458103
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
147.45
ų
Cell a
5.8596
Å
Cell b
5.8596
Å
Cell c
5.8596
Å
α angle
117.34
°
β angle
117.34
°
γ angle
94.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Ti4Ga2H
Pu
2.00 · 22.2%
Ti
4.00 · 44.4%
Ga
2.00 · 22.2%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1406
eV/atom
Formation energy
-0.2156
eV/atom
Corrected total energy
-71.4827
eV
Raw total energy
-71.4827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
11.1970
Total magnetisation
11.0144
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Ti5Ga3H Ti3GaH Pu

Computed at

2024-03-02 14:20:50.701532

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: agm006458103).

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 agm006458103
data_agm006458103
_cell_length_a     5.85958
_cell_length_b     5.85958
_cell_length_c     5.85958
_cell_angle_alpha  117.33861
_cell_angle_beta   117.33861
_cell_angle_gamma  94.67500
_cell_volume       147.45251
_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 0.72792 0.72792 0.00000 1.00000
  Pu2 Pu 0.27208 0.27208 0.00000 1.00000
  Ti1 Ti 0.75567 0.24433 0.00000 1.00000
  Ti2 Ti 0.75567 0.75567 0.51134 1.00000
  Ti3 Ti 0.24433 0.75567 0.00000 1.00000
  Ti4 Ti 0.24433 0.24433 0.48866 1.00000
  Ga1 Ga 0.75000 0.25000 0.50000 1.00000
  Ga2 Ga 0.25000 0.75000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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