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Pu4Ti7

Alexandria ALEX

Alex-ID: agm009889869 · Space group: C2/m (#12)

Basic Information

Formula
Pu4Ti7
Alex-ID
agm009889869
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.63
ų
Cell a
4.3478
Å
Cell b
5.1616
Å
Cell c
10.8479
Å
α angle
109.05
°
β angle
113.62
°
γ angle
65.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Ti7
Pu
4.00 · 36.4%
Ti
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1237
eV/atom
Formation energy
0.1237
eV/atom
Corrected total energy
-111.2315
eV
Raw total energy
-111.2315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
17.9114
Total magnetisation
10.8073
μB

Additional Information

Prototype ID

A4B7_316_spg12

Decomposition

Ti Pu

Computed at

2024-04-20 16:38:21.356482

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: agm009889869).

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 agm009889869
data_agm009889869
_cell_length_a     4.34775
_cell_length_b     5.16164
_cell_length_c     10.84790
_cell_angle_alpha  109.05407
_cell_angle_beta   113.61820
_cell_angle_gamma  65.09189
_cell_volume       198.62699
_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 0.69843 0.49792 0.94738 1.00000
  Pu2 Pu 0.30157 0.50208 0.05262 1.00000
  Pu3 Pu 0.43835 0.82428 0.35047 1.00000
  Pu4 Pu 0.56165 0.17572 0.64953 1.00000
  Ti1 Ti 0.93231 0.61403 0.73923 1.00000
  Ti2 Ti 0.06769 0.38597 0.26077 1.00000
  Ti3 Ti 0.00000 0.00000 0.00000 1.00000
  Ti4 Ti 0.29468 0.04226 0.81580 1.00000
  Ti5 Ti 0.81364 0.28788 0.45752 1.00000
  Ti6 Ti 0.18636 0.71212 0.54248 1.00000
  Ti7 Ti 0.70532 0.95774 0.18420 1.00000
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