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Pu2PaMn9

Alexandria ALEX

Alex-ID: agm005930786 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Pu2PaMn9
Alex-ID
agm005930786
Elements
3
Sites
24
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
343.91
ų
Cell a
4.7845
Å
Cell b
4.7845
Å
Cell c
17.3476
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2PaMn9
Pu
4.00 · 16.7%
Pa
2.00 · 8.3%
Mn
18.00 · 75.0%

Energy & Stability

Energy above hull
0.1073
eV/atom
Formation energy
0.0737
eV/atom
Corrected total energy
-239.6087
eV
Raw total energy
-239.6087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
47.5347
Total magnetisation
1.2949
μB

Additional Information

Prototype ID

AB2C9_13_spg194

Decomposition

PuPaMn4 Pu Mn

Computed at

2023-07-24 12:12:03.008255

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: agm005930786).

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 agm005930786
data_agm005930786
_cell_length_a     4.78453
_cell_length_b     4.78453
_cell_length_c     17.34764
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       343.91347
_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 0.33333 0.66667 0.53554 1.00000
  Pu2 Pu 0.66667 0.33333 0.03554 1.00000
  Pu3 Pu 0.66667 0.33333 0.46446 1.00000
  Pu4 Pu 0.33333 0.66667 0.96446 1.00000
  Pa1 Pa 0.33333 0.66667 0.75000 1.00000
  Pa2 Pa 0.66667 0.33333 0.25000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.00000 0.00000 0.25000 1.00000
  Mn4 Mn 0.00000 0.00000 0.75000 1.00000
  Mn5 Mn 0.33333 0.66667 0.25000 1.00000
  Mn6 Mn 0.66667 0.33333 0.75000 1.00000
  Mn7 Mn 0.16668 0.33336 0.12902 1.00000
  Mn8 Mn 0.66664 0.83332 0.12902 1.00000
  Mn9 Mn 0.16668 0.83332 0.12902 1.00000
  Mn10 Mn 0.83332 0.66664 0.62902 1.00000
  Mn11 Mn 0.33336 0.16668 0.62902 1.00000
  Mn12 Mn 0.83332 0.16668 0.62902 1.00000
  Mn13 Mn 0.33336 0.16668 0.87098 1.00000
  Mn14 Mn 0.83332 0.66664 0.87098 1.00000
  Mn15 Mn 0.83332 0.16668 0.87098 1.00000
  Mn16 Mn 0.66664 0.83332 0.37098 1.00000
  Mn17 Mn 0.16668 0.33336 0.37098 1.00000
  Mn18 Mn 0.16668 0.83332 0.37098 1.00000
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