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Pu2U(TiP2)3

Alexandria ALEX

Alex-ID: agm044109228 · Space group: C2/m (#12)

Basic Information

Formula
Pu2U(TiP2)3
Alex-ID
agm044109228
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.92
ų
Cell a
6.4738
Å
Cell b
6.4738
Å
Cell c
6.4590
Å
α angle
80.39
°
β angle
99.61
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2U(TiP2)3
Pu
2.00 · 16.7%
U
1.00 · 8.3%
Ti
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-1.1187
eV/atom
Corrected total energy
-109.5206
eV
Raw total energy
-109.5206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
24.7024
Total magnetisation
11.5292
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

Pu5UP6 PuUP2 TiP

Computed at

2025-03-12 23:05:20

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: agm044109228).

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 agm044109228
data_agm044109228
_cell_length_a     6.47385
_cell_length_b     6.47385
_cell_length_c     6.45900
_cell_angle_alpha  80.38934
_cell_angle_beta   99.61066
_cell_angle_gamma  59.97629
_cell_volume       220.91647
_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 0.33338 0.33338 0.50000 1.00000
  Pu2 Pu 0.66662 0.66662 0.50000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.16975 0.16975 0.00000 1.00000
  Ti2 Ti 0.83025 0.83025 0.00000 1.00000
  Ti3 Ti 0.50000 0.50000 0.00000 1.00000
  P1 P 0.42309 0.90747 0.77772 1.00000
  P2 P 0.23762 0.76238 0.22216 1.00000
  P3 P 0.57691 0.09253 0.22228 1.00000
  P4 P 0.09253 0.57691 0.77772 1.00000
  P5 P 0.76238 0.23762 0.77784 1.00000
  P6 P 0.90747 0.42309 0.22228 1.00000
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