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PuHfTi2

Alexandria ALEX

Alex-ID: agm005104047 · Space group: R3m (#160)

Basic Information

Formula
PuHfTi2
Alex-ID
agm005104047
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
80.81
ų
Cell a
3.0884
Å
Cell b
3.0884
Å
Cell c
9.9543
Å
α angle
80.97
°
β angle
80.97
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuHfTi2
Pu
1.00 · 25.0%
Hf
1.00 · 25.0%
Ti
2.00 · 50.0%

Energy & Stability

Energy above hull
0.1805
eV/atom
Formation energy
0.1728
eV/atom
Corrected total energy
-39.3840
eV
Raw total energy
-39.3840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
9.4984
Total magnetisation
4.8954
μB

Additional Information

Prototype ID

ABC2_900_spg160

Decomposition

HfTi2 Pu

Computed at

2022-07-07 13:02:49.390624

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: agm005104047).

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 agm005104047
data_agm005104047
_cell_length_a     3.08842
_cell_length_b     3.08842
_cell_length_c     9.95426
_cell_angle_alpha  80.97313
_cell_angle_beta   80.97313
_cell_angle_gamma  59.93264
_cell_volume       80.81184
_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 0.50030 0.50030 0.49907 1.00000
  Hf1 Hf 0.66688 0.66688 0.99972 1.00000
  Ti1 Ti 0.08134 0.08134 0.75438 1.00000
  Ti2 Ti 0.25148 0.25148 0.24683 1.00000
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