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Pu3BiAs2

Alexandria ALEX

Alex-ID: agm005805215 · Space group: Cmcm (#63)

Basic Information

Formula
Pu3BiAs2
Alex-ID
agm005805215
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
313.90
ų
Cell a
5.1381
Å
Cell b
6.5041
Å
Cell c
10.2242
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3BiAs2
Pu
6.00 · 50.0%
Bi
2.00 · 16.7%
As
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2694
eV/atom
Formation energy
-0.5383
eV/atom
Corrected total energy
-118.8108
eV
Raw total energy
-118.8108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
56.9992
Total magnetisation
11.8467
μB

Additional Information

Prototype ID

AB2C3_924_spg65

Decomposition

PuBi2 Pu4As3 PuAs

Computed at

2023-08-07 05:49:37.086333

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: agm005805215).

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 agm005805215
data_agm005805215
_cell_length_a     5.13811
_cell_length_b     6.50414
_cell_length_c     10.22418
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.26518
_cell_volume       313.89809
_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 0.63131 0.26261 0.03842 1.00000
  Pu2 Pu 0.10489 0.20978 0.75000 1.00000
  Pu3 Pu 0.63131 0.26261 0.46158 1.00000
  Pu4 Pu 0.89511 0.79022 0.25000 1.00000
  Pu5 Pu 0.36869 0.73739 0.96158 1.00000
  Pu6 Pu 0.36869 0.73739 0.53842 1.00000
  Bi1 Bi 0.20824 0.41648 0.25000 1.00000
  Bi2 Bi 0.79176 0.58352 0.75000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
  As3 As 0.47347 0.94693 0.25000 1.00000
  As4 As 0.52653 0.05307 0.75000 1.00000
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