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NaPuMgO4

Alexandria ALEX

Alex-ID: agm005060897 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
NaPuMgO4
Alex-ID
agm005060897
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
197.56
ų
Cell a
6.4583
Å
Cell b
6.4762
Å
Cell c
6.9193
Å
α angle
122.29
°
β angle
90.00
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPuMgO4
Na
2.00 · 14.3%
Pu
2.00 · 14.3%
Mg
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-2.9304
eV/atom
Corrected total energy
-115.1823
eV
Raw total energy
-109.5639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
11.4826
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

Na2PuO4 PuO2 MgO

Computed at

2022-07-16 04:43:38.586320

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: agm005060897).

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 agm005060897
data_agm005060897
_cell_length_a     6.45832
_cell_length_b     6.47618
_cell_length_c     6.91925
_cell_angle_alpha  122.29024
_cell_angle_beta   90.00000
_cell_angle_gamma  119.90885
_cell_volume       197.55567
_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
  Na1 Na 0.86253 0.72506 0.11253 1.00000
  Na2 Na 0.13747 0.27494 0.88747 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  O1 O 0.72926 0.45852 0.68722 1.00000
  O2 O 0.29505 0.01511 0.25756 1.00000
  O3 O 0.72006 0.01511 0.25756 1.00000
  O4 O 0.72926 0.45852 0.27130 1.00000
  O5 O 0.27074 0.54148 0.72870 1.00000
  O6 O 0.70495 0.98489 0.74244 1.00000
  O7 O 0.27994 0.98489 0.74244 1.00000
  O8 O 0.27074 0.54148 0.31278 1.00000
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