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Pu2MnCo3P4

Alexandria ALEX

Alex-ID: agm034210481 · Space group: P-4m2 (#115)

Basic Information

Formula
Pu2MnCo3P4
Alex-ID
agm034210481
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
140.88
ų
Cell a
3.9509
Å
Cell b
3.9509
Å
Cell c
9.0254
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2MnCo3P4
Pu
2.00 · 20.0%
Mn
1.00 · 10.0%
Co
3.00 · 30.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-0.8205
eV/atom
Corrected total energy
-89.0490
eV
Raw total energy
-89.0490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
22.8026
Total magnetisation
8.4263
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

PuMnCoP2 Pu(CoP)2

Computed at

2024-11-13 10:31:17.085465

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: agm034210481).

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 agm034210481
data_agm034210481
_cell_length_a     3.95089
_cell_length_b     3.95089
_cell_length_c     9.02536
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.88174
_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 0.50000 0.00000 0.24426 1.00000
  Pu2 Pu 0.00000 0.50000 0.75574 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.88780 1.00000
  Co3 Co 0.00000 0.50000 0.11220 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000
  P3 P 0.50000 0.00000 0.63600 1.00000
  P4 P 0.00000 0.50000 0.36400 1.00000
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