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Pu2Mn2Al3CrB2

Alexandria ALEX

Alex-ID: agm010847223 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Pu2Mn2Al3CrB2
Alex-ID
agm010847223
Elements
5
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
289.93
ų
Cell a
3.1148
Å
Cell b
9.8901
Å
Cell c
9.4117
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Mn2Al3CrB2
Pu
4.00 · 20.0%
Mn
4.00 · 20.0%
Al
6.00 · 30.0%
Cr
2.00 · 10.0%
B
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3845
eV/atom
Formation energy
-0.0070
eV/atom
Corrected total energy
-162.5756
eV
Raw total energy
-162.5755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
24.4942
Total magnetisation
17.3673
μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

PuMnAl2 PuMnB4 MnB Pu CrB

Computed at

2024-06-28 18:39:59.425477

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: agm010847223).

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 agm010847223
data_agm010847223
_cell_length_a     3.11477
_cell_length_b     9.89010
_cell_length_c     9.41168
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       289.93007
_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 0.00000 0.18191 0.17813 1.00000
  Pu2 Pu 0.00000 0.81809 0.82187 1.00000
  Pu3 Pu 0.00000 0.31809 0.67813 1.00000
  Pu4 Pu 0.00000 0.68191 0.32187 1.00000
  Mn1 Mn 0.50000 0.72018 0.06424 1.00000
  Mn2 Mn 0.50000 0.27982 0.93576 1.00000
  Mn3 Mn 0.50000 0.77982 0.56424 1.00000
  Mn4 Mn 0.50000 0.22018 0.43576 1.00000
  Al1 Al 0.50000 0.56171 0.77936 1.00000
  Al2 Al 0.50000 0.43829 0.22064 1.00000
  Al3 Al 0.50000 0.06171 0.72064 1.00000
  Al4 Al 0.50000 0.93829 0.27936 1.00000
  Al5 Al 0.50000 0.00000 0.00000 1.00000
  Al6 Al 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  B1 B 0.00000 0.62844 0.61591 1.00000
  B2 B 0.00000 0.37156 0.38409 1.00000
  B3 B 0.00000 0.87156 0.11591 1.00000
  B4 B 0.00000 0.12844 0.88409 1.00000
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