Mn9Ni3(AsO4)8
Alexandria ALEXAlex-ID: agm008802431 · Space group: P-1 (#2)
Basic Information
Formula
Mn9Ni3(AsO4)8
Alex-ID
agm008802431
Elements
4
Sites
52
Space group
P-1 (#2)
Crystal system
triclinic
Volume
766.96
ų
Cell a
5.4997
Å
Cell b
11.8503
Å
Cell c
11.8536
Å
α angle
94.52
°
β angle
93.82
°
γ angle
93.20
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mn9Ni3(AsO4)8
Mn
9.00 · 17.3%
Ni
3.00 · 5.8%
As
8.00 · 15.4%
O
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0188
eV/atom
Formation energy
-1.8004
eV/atom
Corrected total energy
-389.3585
eV
Raw total energy
-345.2656
eV
Electronic Structure
Indirect band gap
1.5516
eV
Direct band gap
1.5669
eV
DOS at Fermi level
0.0000
Total magnetisation
51.0000
μB
Additional Information
Prototype ID
A3B8C9D32_1_spg2
Decomposition
Mn3(AsO4)2 Mn2Ni(AsO4)2
Computed at
2024-10-01 12:59:04.878480
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: agm008802431).
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 agm008802431
data_agm008802431
_cell_length_a 5.49967
_cell_length_b 11.85025
_cell_length_c 11.85357
_cell_angle_alpha 94.51992
_cell_angle_beta 93.82210
_cell_angle_gamma 93.20332
_cell_volume 766.95769
_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
Mn1 Mn 0.59530 0.23156 0.87869 1.00000
Mn2 Mn 0.59584 0.73428 0.38139 1.00000
Mn3 Mn 0.10606 0.37543 0.23573 1.00000
Mn4 Mn 0.10110 0.88063 0.73280 1.00000
Mn5 Mn 0.40470 0.76844 0.12131 1.00000
Mn6 Mn 0.40416 0.26572 0.61861 1.00000
Mn7 Mn 0.89394 0.62457 0.76427 1.00000
Mn8 Mn 0.89890 0.11937 0.26720 1.00000
Mn9 Mn 0.00000 0.50000 0.00000 1.00000
Ni1 Ni 0.00000 0.00000 0.50000 1.00000
Ni2 Ni 0.50000 0.00000 0.00000 1.00000
Ni3 Ni 0.50000 0.50000 0.50000 1.00000
As1 As 0.54924 0.50221 0.19996 1.00000
As2 As 0.54612 0.00244 0.69191 1.00000
As3 As 0.04362 0.18806 0.00324 1.00000
As4 As 0.04486 0.69369 0.50292 1.00000
As5 As 0.45076 0.49779 0.80004 1.00000
As6 As 0.45388 0.99756 0.30809 1.00000
As7 As 0.95638 0.81194 0.99676 1.00000
As8 As 0.95514 0.30631 0.49708 1.00000
O1 O 0.44895 0.44580 0.32102 1.00000
O2 O 0.45097 0.94537 0.81355 1.00000
O3 O 0.94606 0.30948 0.94589 1.00000
O4 O 0.94775 0.81554 0.44548 1.00000
O5 O 0.55105 0.55420 0.67898 1.00000
O6 O 0.54903 0.05463 0.18645 1.00000
O7 O 0.05394 0.69052 0.05411 1.00000
O8 O 0.05225 0.18446 0.55452 1.00000
O9 O 0.56761 0.64794 0.21536 1.00000
O10 O 0.57148 0.14784 0.71264 1.00000
O11 O 0.07125 0.20941 0.14869 1.00000
O12 O 0.07242 0.71452 0.64848 1.00000
O13 O 0.43239 0.35206 0.78464 1.00000
O14 O 0.42852 0.85216 0.28736 1.00000
O15 O 0.92875 0.79059 0.85131 1.00000
O16 O 0.92758 0.28548 0.35152 1.00000
O17 O 0.82368 0.45961 0.15737 1.00000
O18 O 0.81864 0.95874 0.64680 1.00000
O19 O 0.31801 0.14585 0.95860 1.00000
O20 O 0.31679 0.64830 0.45911 1.00000
O21 O 0.17632 0.54039 0.84263 1.00000
O22 O 0.18136 0.04126 0.35320 1.00000
O23 O 0.68199 0.85415 0.04140 1.00000
O24 O 0.68321 0.35170 0.54089 1.00000
O25 O 0.31489 0.45156 0.10163 1.00000
O26 O 0.30622 0.95440 0.59525 1.00000
O27 O 0.80506 0.09191 0.95442 1.00000
O28 O 0.80481 0.59761 0.45557 1.00000
O29 O 0.68511 0.54844 0.89837 1.00000
O30 O 0.69378 0.04560 0.40475 1.00000
O31 O 0.19494 0.90809 0.04558 1.00000
O32 O 0.19519 0.40239 0.54443 1.00000
