Navigation

HEAS Data Platform · Materials Science Database

Ba(PuAs)2

Alexandria ALEX

Alex-ID: agm003398544 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ba(PuAs)2
Alex-ID
agm003398544
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
146.69
ų
Cell a
4.4287
Å
Cell b
4.4287
Å
Cell c
8.1089
Å
α angle
74.15
°
β angle
74.15
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(PuAs)2
Ba
1.00 · 20.0%
Pu
2.00 · 40.0%
As
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1645
eV/atom
Formation energy
-0.7905
eV/atom
Corrected total energy
-43.8382
eV
Raw total energy
-43.8382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
8.4075
Total magnetisation
11.9963
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Pu4As3 Ba20As13 Pu

Computed at

2022-02-09 18:37:29.267909

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: agm003398544).

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 agm003398544
data_agm003398544
_cell_length_a     4.42869
_cell_length_b     4.42869
_cell_length_c     8.10890
_cell_angle_alpha  74.14746
_cell_angle_beta   74.14746
_cell_angle_gamma  90.04421
_cell_volume       146.68536
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.24991 0.75009 0.50000 1.00000
  Pu2 Pu 0.75009 0.24991 0.50000 1.00000
  As1 As 0.38261 0.38261 0.23531 1.00000
  As2 As 0.61739 0.61739 0.76469 1.00000
Get direct link