Mn3NiAu3O8
Alexandria ALEXAlex-ID: agm078958673 · Space group: P3_221 (#154)
Basic Information
Formula
Mn3NiAu3O8
Alex-ID
agm078958673
Elements
4
Sites
45
Space group
P3_221 (#154)
Crystal system
trigonal
Volume
598.19
ų
Cell a
6.1094
Å
Cell b
6.1094
Å
Cell c
18.5059
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mn3NiAu3O8
Mn
9.00 · 20.0%
Ni
3.00 · 6.7%
Au
9.00 · 20.0%
O
24.00 · 53.3%
Energy & Stability
Energy above hull
0.0289
eV/atom
Formation energy
-1.2646
eV/atom
Corrected total energy
-305.2781
eV
Raw total energy
-266.8035
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
15.6549
Total magnetisation
36.4192
μB
Additional Information
Prototype ID
AB3C3D8_109_spg154
Decomposition
MnO2 Mn2Ni(AuO2)3
Computed at
2025-01-10 01:01:23
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: agm078958673).
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 agm078958673
data_agm078958673
_cell_length_a 6.10940
_cell_length_b 6.10940
_cell_length_c 18.50590
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 598.18817
_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 0.17117 0.16732 0.50019 1.00000
Mn2 Mn 0.67094 0.16679 0.49981 1.00000
Mn3 Mn 0.67021 0.66698 0.50000 1.00000
Mn4 Mn 0.49586 0.32906 0.83314 1.00000
Mn5 Mn 0.99677 0.32979 0.83333 1.00000
Mn6 Mn 0.99615 0.82883 0.83353 1.00000
Mn7 Mn 0.33302 0.00323 0.16667 1.00000
Mn8 Mn 0.83268 0.00385 0.16686 1.00000
Mn9 Mn 0.83321 0.50414 0.16648 1.00000
Ni1 Ni 0.17150 0.66735 0.50003 1.00000
Ni2 Ni 0.49585 0.82850 0.83336 1.00000
Ni3 Ni 0.33265 0.50415 0.16670 1.00000
Au1 Au 0.65945 0.16715 0.99837 1.00000
Au2 Au 0.15878 0.16584 0.00160 1.00000
Au3 Au 0.15792 0.66651 0.00001 1.00000
Au4 Au 0.00706 0.84122 0.33493 1.00000
Au5 Au 0.50859 0.84208 0.33335 1.00000
Au6 Au 0.50770 0.34055 0.33171 1.00000
Au7 Au 0.33349 0.49141 0.66668 1.00000
Au8 Au 0.83285 0.49230 0.66504 1.00000
Au9 Au 0.83416 0.99294 0.66826 1.00000
O1 O 0.98126 0.32848 0.21293 1.00000
O2 O 0.84249 0.01179 0.77835 1.00000
O3 O 0.49661 0.32122 0.22163 1.00000
O4 O 0.31996 0.00435 0.78713 1.00000
O5 O 0.49657 0.85026 0.22261 1.00000
O6 O 0.31338 0.48252 0.77742 1.00000
O7 O 0.82461 0.50339 0.55497 1.00000
O8 O 0.68438 0.68004 0.12047 1.00000
O9 O 0.35370 0.50343 0.55594 1.00000
O10 O 0.16915 0.68662 0.11075 1.00000
O11 O 0.34722 0.01874 0.54626 1.00000
O12 O 0.16930 0.15751 0.11168 1.00000
O13 O 0.14974 0.64630 0.88928 1.00000
O14 O 0.51748 0.83085 0.44409 1.00000
O15 O 0.67152 0.65278 0.87959 1.00000
O16 O 0.98821 0.83070 0.44501 1.00000
O17 O 0.67878 0.17539 0.88830 1.00000
O18 O 0.99565 0.31562 0.45380 1.00000
O19 O 0.02292 0.84888 0.22493 1.00000
O20 O 0.84110 0.48417 0.77503 1.00000
O21 O 0.82596 0.97708 0.55827 1.00000
O22 O 0.64308 0.15890 0.10836 1.00000
O23 O 0.15112 0.17404 0.89160 1.00000
O24 O 0.51583 0.35692 0.44170 1.00000
