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PuZrTi

Alexandria ALEX

Alex-ID: agm005684454 · Space group: C2/m (#12)

Basic Information

Formula
PuZrTi
Alex-ID
agm005684454
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.60
ų
Cell a
5.3722
Å
Cell b
5.3722
Å
Cell c
6.0826
Å
α angle
72.04
°
β angle
72.04
°
γ angle
50.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZrTi
Pu
2.00 · 33.3%
Zr
2.00 · 33.3%
Ti
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
0.1029
eV/atom
Corrected total energy
-60.9324
eV
Raw total energy
-60.9324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
12.6956
Total magnetisation
10.2272
μB

Additional Information

Prototype ID

ABC_530_spg2

Decomposition

Pu Zr Ti

Computed at

2023-06-18 14:25:49.316971

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: agm005684454).

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 agm005684454
data_agm005684454
_cell_length_a     5.37223
_cell_length_b     5.37224
_cell_length_c     6.08263
_cell_angle_alpha  72.04249
_cell_angle_beta   72.04248
_cell_angle_gamma  50.64353
_cell_volume       127.59839
_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 0.98664 0.48664 0.76454 1.00000
  Pu2 Pu 0.01336 0.51336 0.23546 1.00000
  Zr1 Zr 0.67307 0.17307 0.40701 1.00000
  Zr2 Zr 0.32693 0.82693 0.59299 1.00000
  Ti1 Ti 0.66394 0.16394 0.91688 1.00000
  Ti2 Ti 0.33606 0.83606 0.08312 1.00000
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