Navigation

HEAS Data Platform · Materials Science Database

Pu2MnZnN5

Alexandria ALEX

Alex-ID: agm005161371 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pu2MnZnN5
Alex-ID
agm005161371
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
209.97
ų
Cell a
3.2377
Å
Cell b
6.6027
Å
Cell c
10.1312
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2MnZnN5
Pu
4.00 · 22.2%
Mn
2.00 · 11.1%
Zn
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1862
eV/atom
Formation energy
-0.6935
eV/atom
Corrected total energy
-170.2308
eV
Raw total energy
-170.2308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
19.3077
Total magnetisation
-7.9539
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

MnZn2N3 Pu2N3 MnN

Computed at

2023-01-16 21:53:39.130542

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: agm005161371).

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 agm005161371
data_agm005161371
_cell_length_a     3.23775
_cell_length_b     6.60267
_cell_length_c     10.13124
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.19275
_cell_volume       209.97228
_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 0.85172 0.70343 0.79968 1.00000
  Pu2 Pu 0.08550 0.17100 0.64962 1.00000
  Pu3 Pu 0.14828 0.29657 0.29968 1.00000
  Pu4 Pu 0.91450 0.82900 0.14962 1.00000
  Mn1 Mn 0.77733 0.55466 0.52666 1.00000
  Mn2 Mn 0.22267 0.44534 0.02666 1.00000
  Zn1 Zn 0.54899 0.09798 0.94862 1.00000
  Zn2 Zn 0.45101 0.90202 0.44862 1.00000
  N1 N 0.37322 0.74644 0.99525 1.00000
  N2 N 0.70725 0.41451 0.90742 1.00000
  N3 N 0.49503 0.99005 0.76377 1.00000
  N4 N 0.26447 0.52895 0.66551 1.00000
  N5 N 0.93062 0.86124 0.56745 1.00000
  N6 N 0.62678 0.25356 0.49525 1.00000
  N7 N 0.29275 0.58549 0.40742 1.00000
  N8 N 0.50497 0.00995 0.26377 1.00000
  N9 N 0.73553 0.47105 0.16551 1.00000
  N10 N 0.06938 0.13876 0.06745 1.00000
Get direct link