Na4NiMo6(H19O20)2
Alexandria ALEXAlex-ID: agm005246355 · Space group: P-1 (#2)
Basic Information
Formula
Na4NiMo6(H19O20)2
Alex-ID
agm005246355
Elements
5
Sites
89
Space group
P-1 (#2)
Crystal system
triclinic
Volume
927.25
ų
Cell a
8.0449
Å
Cell b
10.6727
Å
Cell c
12.3748
Å
α angle
106.53
°
β angle
110.09
°
γ angle
97.12
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na4NiMo6(H19O20)2
Na
4.00 · 4.5%
Ni
1.00 · 1.1%
Mo
6.00 · 6.7%
H
38.00 · 42.7%
O
40.00 · 44.9%
Energy & Stability
Energy above hull
0.0140
eV/atom
Formation energy
-1.6147
eV/atom
Corrected total energy
-541.1965
eV
Raw total energy
-489.7549
eV
Electronic Structure
Indirect band gap
2.7556
eV
Direct band gap
2.7691
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB
Additional Information
Prototype ID
AB4C6D38E40_1_spg2
Decomposition
Na2Mo2O7 NaNi2Mo2H3O10 MoO3 H2O
Computed at
2024-10-19 12:08:59
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: agm005246355).
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 agm005246355
data_agm005246355
_cell_length_a 8.04487
_cell_length_b 10.67275
_cell_length_c 12.37484
_cell_angle_alpha 106.52509
_cell_angle_beta 110.08545
_cell_angle_gamma 97.11802
_cell_volume 927.25121
_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 0.81002 0.86167 0.59052 1.00000
Na2 Na 0.18998 0.13833 0.40948 1.00000
Na3 Na 0.22377 0.86299 0.81890 1.00000
Na4 Na 0.77623 0.13701 0.18110 1.00000
Ni1 Ni 0.00000 0.50000 0.00000 1.00000
Mo1 Mo 0.85515 0.26148 0.71865 1.00000
Mo2 Mo 0.14485 0.73852 0.28135 1.00000
Mo3 Mo 0.23845 0.27063 0.94592 1.00000
Mo4 Mo 0.76155 0.72937 0.05408 1.00000
Mo5 Mo 0.36956 0.49677 0.23276 1.00000
Mo6 Mo 0.63044 0.50323 0.76724 1.00000
H1 H 0.00249 0.54263 0.79324 1.00000
H2 H 0.99751 0.45737 0.20676 1.00000
H3 H 0.87327 0.23549 0.94417 1.00000
H4 H 0.12673 0.76451 0.05583 1.00000
H5 H 0.35699 0.55943 0.02726 1.00000
H6 H 0.64301 0.44057 0.97274 1.00000
H7 H 0.58966 0.80091 0.33484 1.00000
H8 H 0.41034 0.19909 0.66516 1.00000
H9 H 0.77587 0.78951 0.32476 1.00000
H10 H 0.22413 0.21049 0.67524 1.00000
H11 H 0.38771 0.74191 0.52639 1.00000
H12 H 0.61229 0.25809 0.47361 1.00000
H13 H 0.53443 0.67624 0.59569 1.00000
H14 H 0.46557 0.32376 0.40431 1.00000
H15 H 0.95690 0.94814 0.85303 1.00000
H16 H 0.04310 0.05186 0.14697 1.00000
H17 H 0.85615 0.80055 0.83123 1.00000
H18 H 0.14385 0.19945 0.16877 1.00000
H19 H 0.13722 0.83741 0.55532 1.00000
H20 H 0.86278 0.16259 0.44468 1.00000
H21 H 0.19470 0.99384 0.62667 1.00000
H22 H 0.80530 0.00616 0.37333 1.00000
H23 H 0.78623 0.58846 0.43878 1.00000
H24 H 0.21377 0.41154 0.56122 1.00000
H25 H 0.75824 0.57899 0.55620 1.00000
H26 H 0.24176 0.42101 0.44380 1.00000
H27 H 0.38288 0.79967 0.03743 1.00000
H28 H 0.61712 0.20033 0.96257 1.00000
H29 H 0.35329 0.94525 0.08943 1.00000
H30 H 0.64671 0.05475 0.91057 1.00000
H31 H 0.59446 0.83033 0.85364 1.00000
H32 H 0.40554 0.16967 0.14636 1.00000
H33 H 0.51659 0.85768 0.73249 1.00000
H34 H 0.48341 0.14232 0.26751 1.00000
H35 H 0.22181 0.56869 0.73096 1.00000
H36 H 0.77819 0.43131 0.26904 1.00000
H37 H 0.04667 0.60454 0.64637 1.00000
H38 H 0.95333 0.39546 0.35363 1.00000
O1 O 0.92378 0.48851 0.81988 1.00000
O2 O 0.07622 0.51149 0.18012 1.00000
O3 O 0.95437 0.29370 0.92167 1.00000
O4 O 0.04563 0.70630 0.07833 1.00000
O5 O 0.27186 0.49341 0.03828 1.00000
O6 O 0.72814 0.50659 0.96172 1.00000
O7 O 0.12401 0.28511 0.78556 1.00000
O8 O 0.87599 0.71489 0.21444 1.00000
O9 O 0.27469 0.30644 0.12181 1.00000
O10 O 0.72531 0.69356 0.87819 1.00000
O11 O 0.36983 0.68938 0.27353 1.00000
O12 O 0.63017 0.31062 0.72647 1.00000
O13 O 0.83956 0.28099 0.57871 1.00000
O14 O 0.16044 0.71901 0.42129 1.00000
O15 O 0.78118 0.08830 0.68044 1.00000
O16 O 0.21882 0.91170 0.31956 1.00000
O17 O 0.18211 0.09612 0.91117 1.00000
O18 O 0.81789 0.90388 0.08883 1.00000
O19 O 0.46757 0.30766 0.96143 1.00000
O20 O 0.53243 0.69234 0.03857 1.00000
O21 O 0.60183 0.51931 0.25829 1.00000
O22 O 0.39817 0.48069 0.74171 1.00000
O23 O 0.36467 0.46319 0.36329 1.00000
O24 O 0.63533 0.53681 0.63671 1.00000
O25 O 0.72211 0.84567 0.37558 1.00000
O26 O 0.27789 0.15433 0.62442 1.00000
O27 O 0.51315 0.76337 0.58939 1.00000
O28 O 0.48685 0.23663 0.41061 1.00000
O29 O 0.91451 0.85510 0.79548 1.00000
O30 O 0.08549 0.14490 0.20452 1.00000
O31 O 0.13254 0.90671 0.62580 1.00000
O32 O 0.86746 0.09329 0.37420 1.00000
O33 O 0.84351 0.62355 0.52873 1.00000
O34 O 0.15649 0.37645 0.47127 1.00000
O35 O 0.28996 0.85314 0.02651 1.00000
O36 O 0.71004 0.14686 0.97349 1.00000
O37 O 0.52517 0.88935 0.81889 1.00000
O38 O 0.47483 0.11065 0.18111 1.00000
O39 O 0.12911 0.62121 0.73234 1.00000
O40 O 0.87089 0.37879 0.26766 1.00000
