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Ca2Pu3Mn2

Alexandria ALEX

Alex-ID: agm010075971 · Space group: P2/m (#10)

Basic Information

Formula
Ca2Pu3Mn2
Alex-ID
agm010075971
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
159.46
ų
Cell a
3.3300
Å
Cell b
7.1535
Å
Cell c
6.8453
Å
α angle
102.06
°
β angle
90.41
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pu3Mn2
Ca
2.00 · 28.6%
Pu
3.00 · 42.9%
Mn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2840
eV/atom
Formation energy
0.2840
eV/atom
Corrected total energy
-63.3508
eV
Raw total energy
-63.3508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
13.5077
Total magnetisation
0.0944
μB

Additional Information

Prototype ID

A2B2C3_251_spg12

Decomposition

Ca Pu Mn

Computed at

2024-06-24 11:42:18.307707

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: agm010075971).

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 agm010075971
data_agm010075971
_cell_length_a     3.33001
_cell_length_b     7.15348
_cell_length_c     6.84528
_cell_angle_alpha  102.05810
_cell_angle_beta   90.40525
_cell_angle_gamma  89.97047
_cell_volume       159.46085
_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
  Ca1 Ca 0.50113 0.24026 0.45608 1.00000
  Ca2 Ca 0.49887 0.75974 0.54392 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.49811 0.26272 0.94782 1.00000
  Pu3 Pu 0.50189 0.73728 0.05218 1.00000
  Mn1 Mn 0.99902 0.48382 0.19320 1.00000
  Mn2 Mn 0.00098 0.51618 0.80680 1.00000
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