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MnAuO3

Alexandria ALEX

Alex-ID: agm003717907 · Space group: P2_1/m (#11)

Basic Information

Formula
MnAuO3
Alex-ID
agm003717907
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
137.91
ų
Cell a
4.9284
Å
Cell b
4.6609
Å
Cell c
6.0646
Å
α angle
90.00
°
β angle
90.00
°
γ angle
81.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAuO3
Mn
2.00 · 20.0%
Au
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-1.2089
eV/atom
Corrected total energy
-66.7323
eV
Raw total energy
-59.1569
eV

Electronic Structure

Indirect band gap
0.3335
eV
Direct band gap
0.5773
eV
DOS at Fermi level
0.0588
Total magnetisation
7.9989
μB

Additional Information

Prototype ID

ABC3_6645_spg11

Decomposition

Mn2O3 Au2O3

Computed at

2022-04-16 10:13:49.202546

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: agm003717907).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003717907
data_agm003717907
_cell_length_a     4.92836
_cell_length_b     4.66086
_cell_length_c     6.06458
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  81.88124
_cell_volume       137.90947
_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 0.53384 0.53594 0.25000 1.00000
  Mn2 Mn 0.46616 0.46406 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
  O1 O 0.63957 0.26243 0.49067 1.00000
  O2 O 0.36043 0.73757 0.50933 1.00000
  O3 O 0.36043 0.73757 0.99067 1.00000
  O4 O 0.63957 0.26243 0.00933 1.00000
  O5 O 0.89022 0.75189 0.25000 1.00000
  O6 O 0.10978 0.24811 0.75000 1.00000
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