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Pu2MnCo2B2Ru3

Alexandria ALEX

Alex-ID: agm010767971 · Space group: Pbam (#55)

Basic Information

Formula
Pu2MnCo2B2Ru3
Alex-ID
agm010767971
Elements
5
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
271.52
ų
Cell a
3.0426
Å
Cell b
9.6867
Å
Cell c
9.2127
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2MnCo2B2Ru3
Pu
4.00 · 20.0%
Mn
2.00 · 10.0%
Co
4.00 · 20.0%
B
4.00 · 20.0%
Ru
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
-0.2016
eV/atom
Corrected total energy
-190.5588
eV
Raw total energy
-190.5588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
33.7738
Total magnetisation
24.8586
μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

PuCoRu Pu2MnB2Ru5 Pu2Co7B3 MnB

Computed at

2024-05-28 09:54:49.910217

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: agm010767971).

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 agm010767971
data_agm010767971
_cell_length_a     3.04264
_cell_length_b     9.68665
_cell_length_c     9.21266
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.52471
_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 0.82517 0.31905 1.00000
  Pu2 Pu 0.00000 0.17483 0.68095 1.00000
  Pu3 Pu 0.00000 0.32517 0.18095 1.00000
  Pu4 Pu 0.00000 0.67483 0.81905 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.50000 0.92654 0.78143 1.00000
  Co2 Co 0.50000 0.07346 0.21857 1.00000
  Co3 Co 0.50000 0.42654 0.71857 1.00000
  Co4 Co 0.50000 0.57346 0.28143 1.00000
  B1 B 0.00000 0.38298 0.86710 1.00000
  B2 B 0.00000 0.61702 0.13290 1.00000
  B3 B 0.00000 0.88298 0.63290 1.00000
  B4 B 0.00000 0.11702 0.36710 1.00000
  Ru1 Ru 0.50000 0.22051 0.93168 1.00000
  Ru2 Ru 0.50000 0.77949 0.06832 1.00000
  Ru3 Ru 0.50000 0.27949 0.43168 1.00000
  Ru4 Ru 0.50000 0.72051 0.56832 1.00000
  Ru5 Ru 0.50000 0.00000 0.50000 1.00000
  Ru6 Ru 0.50000 0.50000 0.00000 1.00000
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