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HEAS Data Platform · Materials Science Database

Pu5Ti3(Fe4P3)4

Alexandria ALEX

Alex-ID: agm017336706 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Pu5Ti3(Fe4P3)4
Alex-ID
agm017336706
Elements
4
Sites
36
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
479.01
ų
Cell a
12.2262
Å
Cell b
12.2262
Å
Cell c
3.7003
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5Ti3(Fe4P3)4
Pu
5.00 · 13.9%
Ti
3.00 · 8.3%
Fe
16.00 · 44.4%
P
12.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8404
eV/atom
Corrected total energy
-325.9186
eV
Raw total energy
-325.9186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
51.8616
Total magnetisation
9.4774
μB

Additional Information

Prototype ID

A3B5C12D16_0_spg189

Decomposition

Pu5Ti3(Fe4P3)4

Computed at

2024-08-24 23:44:53.826005

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: agm017336706).

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 agm017336706
data_agm017336706
_cell_length_a     12.22618
_cell_length_b     12.22618
_cell_length_c     3.70030
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       479.01427
_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 0.17541 0.50000 1.00000
  Pu2 Pu 0.17541 0.00000 0.50000 1.00000
  Pu3 Pu 0.82459 0.82459 0.50000 1.00000
  Pu4 Pu 0.33333 0.66667 0.00000 1.00000
  Pu5 Pu 0.66667 0.33333 0.00000 1.00000
  Ti1 Ti 0.00000 0.55722 0.00000 1.00000
  Ti2 Ti 0.55722 0.00000 0.00000 1.00000
  Ti3 Ti 0.44278 0.44278 0.00000 1.00000
  Fe1 Fe 0.00000 0.71426 0.50000 1.00000
  Fe2 Fe 0.71426 0.00000 0.50000 1.00000
  Fe3 Fe 0.28574 0.28574 0.50000 1.00000
  Fe4 Fe 0.19953 0.38072 0.00000 1.00000
  Fe5 Fe 0.18119 0.80047 0.00000 1.00000
  Fe6 Fe 0.61928 0.81881 0.00000 1.00000
  Fe7 Fe 0.81881 0.61928 0.00000 1.00000
  Fe8 Fe 0.38072 0.19953 0.00000 1.00000
  Fe9 Fe 0.80047 0.18119 0.00000 1.00000
  Fe10 Fe 0.12114 0.47313 0.50000 1.00000
  Fe11 Fe 0.35200 0.87886 0.50000 1.00000
  Fe12 Fe 0.52687 0.64800 0.50000 1.00000
  Fe13 Fe 0.64800 0.52687 0.50000 1.00000
  Fe14 Fe 0.47313 0.12114 0.50000 1.00000
  Fe15 Fe 0.87886 0.35200 0.50000 1.00000
  Fe16 Fe 0.00000 0.00000 0.00000 1.00000
  P1 P 0.00000 0.81138 0.00000 1.00000
  P2 P 0.81138 0.00000 0.00000 1.00000
  P3 P 0.18862 0.18862 0.00000 1.00000
  P4 P 0.31598 0.48044 0.50000 1.00000
  P5 P 0.16446 0.68402 0.50000 1.00000
  P6 P 0.51956 0.83554 0.50000 1.00000
  P7 P 0.83554 0.51956 0.50000 1.00000
  P8 P 0.48044 0.31598 0.50000 1.00000
  P9 P 0.68402 0.16446 0.50000 1.00000
  P10 P 0.00000 0.35108 0.00000 1.00000
  P11 P 0.35108 0.00000 0.00000 1.00000
  P12 P 0.64892 0.64892 0.00000 1.00000
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