PuMn(MoO4)4
Alexandria ALEXAlex-ID: agm021963175 · Space group: P2/c (#13)
Basic Information
Formula
PuMn(MoO4)4
Alex-ID
agm021963175
Elements
4
Sites
44
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
622.42
ų
Cell a
8.1242
Å
Cell b
6.6116
Å
Cell c
14.1800
Å
α angle
90.00
°
β angle
125.20
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
PuMn(MoO4)4
Pu
2.00 · 4.5%
Mn
2.00 · 4.5%
Mo
8.00 · 18.2%
O
32.00 · 72.7%
Energy & Stability
Energy above hull
0.0107
eV/atom
Formation energy
-2.2265
eV/atom
Corrected total energy
-390.2807
eV
Raw total energy
-336.1977
eV
Electronic Structure
Indirect band gap
0.0149
eV
Direct band gap
0.0183
eV
DOS at Fermi level
17.4126
Total magnetisation
6.0000
μB
Additional Information
Prototype ID
ABC4D16_2_spg13
Decomposition
MnMoO4 MoO3 PuMoO6
Computed at
2025-01-18 19:43:56
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: agm021963175).
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 agm021963175
data_agm021963175
_cell_length_a 8.12422
_cell_length_b 6.61165
_cell_length_c 14.17998
_cell_angle_alpha 90.00000
_cell_angle_beta 125.19718
_cell_angle_gamma 90.00000
_cell_volume 622.41685
_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 0.00000 0.29806 0.75000 1.00000
Pu2 Pu 0.00000 0.70194 0.25000 1.00000
Mn1 Mn 0.50000 0.70143 0.25000 1.00000
Mn2 Mn 0.50000 0.29857 0.75000 1.00000
Mo1 Mo 0.11918 0.82720 0.90966 1.00000
Mo2 Mo 0.88082 0.17280 0.09034 1.00000
Mo3 Mo 0.88082 0.82720 0.59034 1.00000
Mo4 Mo 0.11918 0.17280 0.40966 1.00000
Mo5 Mo 0.61251 0.82497 0.90277 1.00000
Mo6 Mo 0.38749 0.17503 0.09723 1.00000
Mo7 Mo 0.38749 0.82497 0.59723 1.00000
Mo8 Mo 0.61251 0.17503 0.40277 1.00000
O1 O 0.18142 0.85185 0.43366 1.00000
O2 O 0.81858 0.14815 0.56634 1.00000
O3 O 0.60206 0.84352 0.59642 1.00000
O4 O 0.39794 0.15648 0.40358 1.00000
O5 O 0.89743 0.83844 0.90369 1.00000
O6 O 0.10257 0.16156 0.09631 1.00000
O7 O 0.50000 0.94365 0.75000 1.00000
O8 O 0.50000 0.05635 0.25000 1.00000
O9 O 0.77567 0.29819 0.74884 1.00000
O10 O 0.22433 0.70181 0.25116 1.00000
O11 O 0.60920 0.43091 0.36856 1.00000
O12 O 0.39080 0.56909 0.63144 1.00000
O13 O 0.18142 0.14815 0.93366 1.00000
O14 O 0.81858 0.85185 0.06634 1.00000
O15 O 0.22433 0.29819 0.75116 1.00000
O16 O 0.77567 0.70181 0.24884 1.00000
O17 O 0.31601 0.84413 0.06759 1.00000
O18 O 0.68399 0.15587 0.93241 1.00000
O19 O 0.12039 0.56643 0.87433 1.00000
O20 O 0.87961 0.43357 0.12567 1.00000
O21 O 0.60920 0.56909 0.86856 1.00000
O22 O 0.39080 0.43091 0.13144 1.00000
O23 O 0.89743 0.16156 0.40369 1.00000
O24 O 0.10257 0.83844 0.59631 1.00000
O25 O 0.00000 0.93498 0.75000 1.00000
O26 O 0.00000 0.06502 0.25000 1.00000
O27 O 0.87961 0.56643 0.62567 1.00000
O28 O 0.12039 0.43357 0.37433 1.00000
O29 O 0.39794 0.84352 0.90358 1.00000
O30 O 0.60206 0.15648 0.09642 1.00000
O31 O 0.68399 0.84413 0.43241 1.00000
O32 O 0.31601 0.15587 0.56759 1.00000
