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Pu2Mn4Cr3

Alexandria ALEX

Alex-ID: agm012778435 · Space group: P-1 (#2)

Basic Information

Formula
Pu2Mn4Cr3
Alex-ID
agm012778435
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
125.93
ų
Cell a
4.7731
Å
Cell b
4.8399
Å
Cell c
5.5860
Å
α angle
100.54
°
β angle
87.93
°
γ angle
96.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Mn4Cr3
Pu
2.00 · 22.2%
Mn
4.00 · 44.4%
Cr
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2308
eV/atom
Formation energy
0.2250
eV/atom
Corrected total energy
-92.1873
eV
Raw total energy
-92.1873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
14.3643
Total magnetisation
1.7940
μB

Additional Information

Prototype ID

A2B3C4_67_spg8

Decomposition

MnCr15 Pu Mn

Computed at

2024-07-08 21:44:05.209057

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: agm012778435).

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 agm012778435
data_agm012778435
_cell_length_a     4.77305
_cell_length_b     4.83992
_cell_length_c     5.58602
_cell_angle_alpha  100.53822
_cell_angle_beta   87.92869
_cell_angle_gamma  96.92640
_cell_volume       125.92819
_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 0.21526 0.84912 0.55243 1.00000
  Pu2 Pu 0.78474 0.15088 0.44757 1.00000
  Mn1 Mn 0.14888 0.43776 0.81772 1.00000
  Mn2 Mn 0.67027 0.64211 0.69422 1.00000
  Mn3 Mn 0.32973 0.35789 0.30578 1.00000
  Mn4 Mn 0.85112 0.56224 0.18228 1.00000
  Cr1 Cr 0.42539 0.78085 0.07779 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Cr3 Cr 0.57461 0.21915 0.92221 1.00000
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