Navigation

HEAS Data Platform · Materials Science Database

PuMg2OsN4

Alexandria ALEX

Alex-ID: agm004783166 · Space group: Cmcm (#63)

Basic Information

Formula
PuMg2OsN4
Alex-ID
agm004783166
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
197.60
ų
Cell a
3.2458
Å
Cell b
5.8231
Å
Cell c
10.8858
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMg2OsN4
Pu
2.00 · 12.5%
Mg
4.00 · 25.0%
Os
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3677
eV/atom
Formation energy
-0.5177
eV/atom
Corrected total energy
-129.4051
eV
Raw total energy
-129.4051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
13.0530
Total magnetisation
8.9044
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

PuMg3N4 Pu2N3 N2 Os

Computed at

2022-07-18 07:51:46.085757

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: agm004783166).

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 agm004783166
data_agm004783166
_cell_length_a     3.24581
_cell_length_b     5.82314
_cell_length_c     10.88581
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.18261
_cell_volume       197.59852
_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 0.11539 0.23077 0.75000 1.00000
  Pu2 Pu 0.88461 0.76923 0.25000 1.00000
  Mg1 Mg 0.37938 0.75876 0.52746 1.00000
  Mg2 Mg 0.62062 0.24124 0.02746 1.00000
  Mg3 Mg 0.62062 0.24124 0.47254 1.00000
  Mg4 Mg 0.37938 0.75876 0.97254 1.00000
  Os1 Os 0.85503 0.71006 0.75000 1.00000
  Os2 Os 0.14497 0.28994 0.25000 1.00000
  N1 N 0.26856 0.53712 0.12801 1.00000
  N2 N 0.73144 0.46288 0.62801 1.00000
  N3 N 0.73144 0.46288 0.87199 1.00000
  N4 N 0.26856 0.53712 0.37199 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.45789 0.91579 0.75000 1.00000
  N8 N 0.54211 0.08421 0.25000 1.00000
Get direct link