Navigation

HEAS Data Platform · Materials Science Database

Pu5(TiH)2

Alexandria ALEX

Alex-ID: agm007148144 · Space group: P1 (#1)

Basic Information

Formula
Pu5(TiH)2
Alex-ID
agm007148144
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
282.48
ų
Cell a
5.0622
Å
Cell b
5.6248
Å
Cell c
11.5218
Å
α angle
70.55
°
β angle
74.54
°
γ angle
67.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5(TiH)2
Pu
10.00 · 55.6%
Ti
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1970
eV/atom
Formation energy
0.0023
eV/atom
Corrected total energy
-187.8165
eV
Raw total energy
-187.8165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
36.4575
Total magnetisation
7.8243
μB

Additional Information

Prototype ID

A2B2C5_2071_spg1

Decomposition

TiH2 Pu Ti

Computed at

2024-06-04 12:59:35.878350

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: agm007148144).

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 agm007148144
data_agm007148144
_cell_length_a     5.06219
_cell_length_b     5.62479
_cell_length_c     11.52177
_cell_angle_alpha  70.54677
_cell_angle_beta   74.54441
_cell_angle_gamma  67.69602
_cell_volume       282.48133
_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 0.78755 0.23280 0.27322 1.00000
  Pu2 Pu 0.51535 0.01467 0.20454 1.00000
  Pu3 Pu 0.55556 0.91389 0.78655 1.00000
  Pu4 Pu 0.25758 0.73274 0.71644 1.00000
  Pu5 Pu 0.42381 0.30406 0.85467 1.00000
  Pu6 Pu 0.75844 0.68115 0.99026 1.00000
  Pu7 Pu 0.42143 0.79652 0.42728 1.00000
  Pu8 Pu 0.51801 0.24620 0.57191 1.00000
  Pu9 Pu 0.02347 0.19243 0.46028 1.00000
  Pu10 Pu 0.39534 0.44113 0.03183 1.00000
  Ti1 Ti 0.07681 0.04625 0.03312 1.00000
  Ti2 Ti 0.87688 0.68815 0.53580 1.00000
  Ti3 Ti 0.92421 0.27681 0.78182 1.00000
  Ti4 Ti 0.16748 0.63226 0.27234 1.00000
  H1 H 0.80513 0.56834 0.33071 1.00000
  H2 H 0.89906 0.63134 0.70117 1.00000
  H3 H 0.11221 0.88184 0.90037 1.00000
  H4 H 0.98168 0.71941 0.12769 1.00000
Get direct link