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Pu2Th3PaAs6

Alexandria ALEX

Alex-ID: agm044149965 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Th3PaAs6
Alex-ID
agm044149965
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.56
ų
Cell a
7.2729
Å
Cell b
7.2729
Å
Cell c
7.2599
Å
α angle
80.39
°
β angle
99.61
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Th3PaAs6
Pu
2.00 · 16.7%
Th
3.00 · 25.0%
Pa
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-1.2376
eV/atom
Corrected total energy
-103.1781
eV
Raw total energy
-103.1781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
26.3491
Total magnetisation
11.2298
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

PuTh2As3 PuThAs2 PuPa5As6

Computed at

2025-03-10 14:57:38

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: agm044149965).

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 agm044149965
data_agm044149965
_cell_length_a     7.27291
_cell_length_b     7.27291
_cell_length_c     7.25987
_cell_angle_alpha  80.38816
_cell_angle_beta   99.61184
_cell_angle_gamma  60.02348
_cell_volume       313.56101
_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 0.33363 0.33363 0.50000 1.00000
  Pu2 Pu 0.66637 0.66637 0.50000 1.00000
  Th1 Th 0.16835 0.16835 0.00000 1.00000
  Th2 Th 0.83165 0.83165 0.00000 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  As1 As 0.40987 0.91998 0.74022 1.00000
  As2 As 0.24883 0.75117 0.25809 1.00000
  As3 As 0.59013 0.08002 0.25978 1.00000
  As4 As 0.08002 0.59013 0.74022 1.00000
  As5 As 0.75117 0.24883 0.74191 1.00000
  As6 As 0.91998 0.40987 0.25978 1.00000
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