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Pu2Mn2(Fe5C)3

Alexandria ALEX

Alex-ID: agm009209259 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Pu2Mn2(Fe5C)3
Alex-ID
agm009209259
Elements
4
Sites
22
Space group
Cm (#8)
Crystal system
monoclinic
Volume
269.59
ų
Cell a
6.5004
Å
Cell b
6.5004
Å
Cell c
6.5010
Å
α angle
83.39
°
β angle
83.39
°
γ angle
83.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Mn2(Fe5C)3
Pu
2.00 · 9.1%
Mn
2.00 · 9.1%
Fe
15.00 · 68.2%
C
3.00 · 13.6%

Energy & Stability

Energy above hull
0.1047
eV/atom
Formation energy
0.0473
eV/atom
Corrected total energy
-200.5744
eV
Raw total energy
-200.5744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
45.9728
Total magnetisation
43.5119
μB

Additional Information

Prototype ID

A2B2C3D15_5_spg8

Decomposition

PuFe2 Pu(FeC)2 Pu(MnC)2 Fe

Computed at

2024-09-25 19:51:08.458349

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: agm009209259).

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 agm009209259
data_agm009209259
_cell_length_a     6.50042
_cell_length_b     6.50042
_cell_length_c     6.50102
_cell_angle_alpha  83.38924
_cell_angle_beta   83.38924
_cell_angle_gamma  83.33772
_cell_volume       269.58922
_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 0.34452 0.34452 0.34480 1.00000
  Pu2 Pu 0.65622 0.65622 0.65645 1.00000
  Mn1 Mn 0.14677 0.65565 0.65554 1.00000
  Mn2 Mn 0.65565 0.14677 0.65554 1.00000
  Fe1 Fe 0.71797 0.00074 0.28193 1.00000
  Fe2 Fe 0.28306 0.71732 0.99969 1.00000
  Fe3 Fe 0.99945 0.28195 0.71766 1.00000
  Fe4 Fe 0.71732 0.28306 0.99969 1.00000
  Fe5 Fe 0.00074 0.71797 0.28193 1.00000
  Fe6 Fe 0.28195 0.99945 0.71766 1.00000
  Fe7 Fe 0.99979 0.50085 0.99986 1.00000
  Fe8 Fe 0.99928 0.99928 0.50199 1.00000
  Fe9 Fe 0.50085 0.99979 0.99986 1.00000
  Fe10 Fe 0.09526 0.09526 0.09529 1.00000
  Fe11 Fe 0.90423 0.90423 0.90479 1.00000
  Fe12 Fe 0.65774 0.65774 0.14499 1.00000
  Fe13 Fe 0.85753 0.34120 0.34231 1.00000
  Fe14 Fe 0.34120 0.85753 0.34231 1.00000
  Fe15 Fe 0.34170 0.34170 0.85791 1.00000
  C1 C 0.49982 0.99915 0.50009 1.00000
  C2 C 0.49980 0.49980 0.99965 1.00000
  C3 C 0.99915 0.49982 0.50009 1.00000
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