Navigation

HEAS Data Platform · Materials Science Database

PuPaMo

Alexandria ALEX

Alex-ID: agm005693366 · Space group: Fmmm (#69)

Basic Information

Formula
PuPaMo
Alex-ID
agm005693366
Elements
3
Sites
6
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
119.99
ų
Cell a
3.3882
Å
Cell b
3.3882
Å
Cell c
10.7176
Å
α angle
81.11
°
β angle
81.11
°
γ angle
90.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPaMo
Pu
2.00 · 33.3%
Pa
2.00 · 33.3%
Mo
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3075
eV/atom
Formation energy
0.2947
eV/atom
Corrected total energy
-67.5550
eV
Raw total energy
-67.5550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
10.9532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_599_spg139

Decomposition

Pa2Mo Pu Mo

Computed at

2023-06-17 21:56:20.928413

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: agm005693366).

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 agm005693366
data_agm005693366
_cell_length_a     3.38820
_cell_length_b     3.38820
_cell_length_c     10.71763
_cell_angle_alpha  81.10578
_cell_angle_beta   81.10577
_cell_angle_gamma  90.96630
_cell_volume       119.99127
_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 0.74256 0.25744 1.00000 1.00000
  Pu2 Pu 0.25744 0.74256 0.00000 1.00000
  Pa1 Pa 0.87691 0.87691 0.24690 1.00000
  Pa2 Pa 0.12309 0.12309 0.75310 1.00000
  Mo1 Mo 0.28350 0.28350 0.43305 1.00000
  Mo2 Mo 0.71650 0.71650 0.56695 1.00000
Get direct link