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Pu4Zr3TiAs8

Alexandria ALEX

Alex-ID: agm064487597 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pu4Zr3TiAs8
Alex-ID
agm064487597
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
355.27
ų
Cell a
7.9773
Å
Cell b
7.9773
Å
Cell c
7.9773
Å
α angle
59.55
°
β angle
59.55
°
γ angle
59.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Zr3TiAs8
Pu
4.00 · 25.0%
Zr
3.00 · 18.8%
Ti
1.00 · 6.3%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-1.0751
eV/atom
Corrected total energy
-145.2650
eV
Raw total energy
-145.2650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
47.2356
Total magnetisation
21.6378
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Pu2ZrAs3 PuZrAs2 TiAs

Computed at

2025-02-28 21:38:58

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: agm064487597).

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 agm064487597
data_agm064487597
_cell_length_a     7.97735
_cell_length_b     7.97735
_cell_length_c     7.97735
_cell_angle_alpha  59.54648
_cell_angle_beta   59.54648
_cell_angle_gamma  59.54648
_cell_volume       355.27051
_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 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.50000 0.00000 0.00000 1.00000
  Pu4 Pu 0.00000 0.50000 0.00000 1.00000
  Zr1 Zr 0.00000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Zr3 Zr 0.50000 0.50000 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  As1 As 0.76000 0.24913 0.76000 1.00000
  As2 As 0.24913 0.76000 0.76000 1.00000
  As3 As 0.74539 0.74539 0.74539 1.00000
  As4 As 0.76000 0.76000 0.24913 1.00000
  As5 As 0.24000 0.24000 0.75087 1.00000
  As6 As 0.25461 0.25461 0.25461 1.00000
  As7 As 0.75087 0.24000 0.24000 1.00000
  As8 As 0.24000 0.75087 0.24000 1.00000
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