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Pu2ZrAs3

Alexandria ALEX

Alex-ID: agm017157397 · Space group: C2/m (#12)

Basic Information

Formula
Pu2ZrAs3
Alex-ID
agm017157397
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.69
ų
Cell a
6.9975
Å
Cell b
6.9975
Å
Cell c
6.9984
Å
α angle
80.40
°
β angle
99.60
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2ZrAs3
Pu
4.00 · 33.3%
Zr
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-1.0794
eV/atom
Corrected total energy
-115.2739
eV
Raw total energy
-115.2739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
43.2537
Total magnetisation
-10.3597
μB

Additional Information

Prototype ID

AB2C3_4853_spg12

Decomposition

Pu2ZrAs3

Computed at

2025-02-04 07:30:27

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: agm017157397).

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 agm017157397
data_agm017157397
_cell_length_a     6.99752
_cell_length_b     6.99752
_cell_length_c     6.99845
_cell_angle_alpha  80.40213
_cell_angle_beta   99.59787
_cell_angle_gamma  59.97306
_cell_volume       279.69394
_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 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.83614 0.83614 0.00000 1.00000
  Pu4 Pu 0.16386 0.16386 0.00000 1.00000
  Zr1 Zr 0.66770 0.66770 0.50000 1.00000
  Zr2 Zr 0.33230 0.33230 0.50000 1.00000
  As1 As 0.73694 0.26306 0.73837 1.00000
  As2 As 0.26306 0.73694 0.26163 1.00000
  As3 As 0.08089 0.57742 0.74183 1.00000
  As4 As 0.42258 0.91911 0.74183 1.00000
  As5 As 0.57742 0.08089 0.25817 1.00000
  As6 As 0.91911 0.42258 0.25817 1.00000
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