Na4Pu(MoO4)4
Alexandria ALEXAlex-ID: agm005249654 · Space group: I4_1/a (#88)
Basic Information
Formula
Na4Pu(MoO4)4
Alex-ID
agm005249654
Elements
4
Sites
50
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
786.08
ų
Cell a
10.0719
Å
Cell b
10.0719
Å
Cell c
10.0719
Å
α angle
110.27
°
β angle
110.27
°
γ angle
107.89
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na4Pu(MoO4)4
Na
8.00 · 16.0%
Pu
2.00 · 4.0%
Mo
8.00 · 16.0%
O
32.00 · 64.0%
Energy & Stability
Energy above hull
0.0266
eV/atom
Formation energy
-2.3193
eV/atom
Corrected total energy
-400.4907
eV
Raw total energy
-349.7694
eV
Electronic Structure
Indirect band gap
0.1212
eV
Direct band gap
0.1212
eV
DOS at Fermi level
21.6576
Total magnetisation
8.0000
μB
Additional Information
Prototype ID
AB4C4D16_2_spg88
Decomposition
PuO2 Na2Mo2O7
Computed at
2024-10-13 13:48:31
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: agm005249654).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005249654
data_agm005249654
_cell_length_a 10.07189
_cell_length_b 10.07189
_cell_length_c 10.07189
_cell_angle_alpha 110.26731
_cell_angle_beta 110.26731
_cell_angle_gamma 107.89052
_cell_volume 786.07513
_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 0.64579 0.24983 0.83793 1.00000
Na2 Na 0.33810 0.44215 0.33793 1.00000
Na3 Na 0.75017 0.58810 0.39596 1.00000
Na4 Na 0.99983 0.66190 0.10404 1.00000
Na5 Na 0.19215 0.35421 0.60404 1.00000
Na6 Na 0.55785 0.89579 0.89596 1.00000
Na7 Na 0.10421 0.00017 0.66207 1.00000
Na8 Na 0.41190 0.80785 0.16207 1.00000
Pu1 Pu 0.00000 0.00000 0.00000 1.00000
Pu2 Pu 0.75000 0.25000 0.50000 1.00000
Mo1 Mo 0.31570 0.08548 0.40643 1.00000
Mo2 Mo 0.65927 0.56570 0.73022 1.00000
Mo3 Mo 0.07095 0.34073 0.90643 1.00000
Mo4 Mo 0.09073 0.68430 0.76978 1.00000
Mo5 Mo 0.83548 0.92905 0.26978 1.00000
Mo6 Mo 0.67905 0.90927 0.59357 1.00000
Mo7 Mo 0.91452 0.32095 0.23022 1.00000
Mo8 Mo 0.43430 0.16452 0.09357 1.00000
O1 O 0.09413 0.26614 0.05120 1.00000
O2 O 0.11910 0.42176 0.38612 1.00000
O3 O 0.85769 0.82783 0.38236 1.00000
O4 O 0.57783 0.69546 0.47014 1.00000
O5 O 0.17176 0.28564 0.80266 1.00000
O6 O 0.89314 0.98425 0.74165 1.00000
O7 O 0.48298 0.36910 0.19734 1.00000
O8 O 0.71436 0.51702 0.88612 1.00000
O9 O 0.57824 0.96436 0.69734 1.00000
O10 O 0.01575 0.75740 0.90890 1.00000
O11 O 0.65587 0.98386 0.44880 1.00000
O12 O 0.50740 0.09851 0.24165 1.00000
O13 O 0.63090 0.82824 0.11388 1.00000
O14 O 0.73425 0.49260 0.59110 1.00000
O15 O 0.21493 0.04293 0.94880 1.00000
O16 O 0.17217 0.55454 0.02986 1.00000
O17 O 0.26702 0.88090 0.30266 1.00000
O18 O 0.03564 0.73298 0.61388 1.00000
O19 O 0.53507 0.20707 0.55120 1.00000
O20 O 0.22532 0.10769 0.52986 1.00000
O21 O 0.89231 0.42217 0.11764 1.00000
O22 O 0.01614 0.46493 0.67201 1.00000
O23 O 0.95707 0.90587 0.17201 1.00000
O24 O 0.85686 0.26575 0.75835 1.00000
O25 O 0.52468 0.14231 0.97014 1.00000
O26 O 0.44546 0.47532 0.61764 1.00000
O27 O 0.30454 0.77468 0.88236 1.00000
O28 O 0.24260 0.15149 0.25835 1.00000
O29 O 0.90149 0.14314 0.40890 1.00000
O30 O 0.84851 0.10686 0.09110 1.00000
O31 O 0.73386 0.78507 0.82799 1.00000
O32 O 0.79293 0.34413 0.32799 1.00000
