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LaPu(ZrAs2)2

Alexandria ALEX

Alex-ID: agm033772358 · Space group: P2/m (#10)

Basic Information

Formula
LaPu(ZrAs2)2
Alex-ID
agm033772358
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
188.36
ų
Cell a
6.9761
Å
Cell b
4.0298
Å
Cell c
7.0915
Å
α angle
90.00
°
β angle
109.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPu(ZrAs2)2
La
1.00 · 12.5%
Pu
1.00 · 12.5%
Zr
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-1.2278
eV/atom
Corrected total energy
-64.7761
eV
Raw total energy
-64.7761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
12.7555
Total magnetisation
5.4872
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

PuZrAs2 LaAs ZrAs

Computed at

2025-06-30 19:04:38

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: agm033772358).

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 agm033772358
data_agm033772358
_cell_length_a     6.97611
_cell_length_b     4.02985
_cell_length_c     7.09150
_cell_angle_alpha  90.00000
_cell_angle_beta   109.12513
_cell_angle_gamma  90.00000
_cell_volume       188.35748
_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
  La1 La 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  As1 As 0.23683 0.50000 0.22570 1.00000
  As2 As 0.76317 0.50000 0.77430 1.00000
  As3 As 0.25120 0.00000 0.76960 1.00000
  As4 As 0.74880 0.00000 0.23040 1.00000
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