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PuTi(GaH4)2

Alexandria ALEX

Alex-ID: agm007227873 · Space group: P-3 (#147)

Basic Information

Formula
PuTi(GaH4)2
Alex-ID
agm007227873
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
104.72
ų
Cell a
4.2723
Å
Cell b
4.2737
Å
Cell c
6.6139
Å
α angle
90.00
°
β angle
90.01
°
γ angle
60.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTi(GaH4)2
Pu
1.00 · 8.3%
Ti
1.00 · 8.3%
Ga
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1534
eV/atom
Formation energy
-0.1594
eV/atom
Corrected total energy
-56.1156
eV
Raw total energy
-56.1156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
6.6425
Total magnetisation
5.3454
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

PuH3 TiH2 Ga GaH6

Computed at

2024-01-28 18:01:27.862804

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: agm007227873).

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 agm007227873
data_agm007227873
_cell_length_a     4.27230
_cell_length_b     4.27371
_cell_length_c     6.61392
_cell_angle_alpha  90.00494
_cell_angle_beta   90.01072
_cell_angle_gamma  60.13369
_cell_volume       104.72241
_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 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.66605 0.66630 0.17480 1.00000
  Ga2 Ga 0.33395 0.33370 0.82520 1.00000
  H1 H 0.32256 0.79910 0.77940 1.00000
  H2 H 0.12204 0.67716 0.22065 1.00000
  H3 H 0.79858 0.87813 0.77909 1.00000
  H4 H 0.67744 0.20090 0.22060 1.00000
  H5 H 0.87796 0.32284 0.77935 1.00000
  H6 H 0.20142 0.12187 0.22091 1.00000
  H7 H 0.33319 0.33352 0.55330 1.00000
  H8 H 0.66681 0.66648 0.44670 1.00000
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