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MnIn2(AuO2)3

Alexandria ALEX

Alex-ID: agm017604706 · Space group: C2/m (#12)

Basic Information

Formula
MnIn2(AuO2)3
Alex-ID
agm017604706
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.21
ų
Cell a
5.7445
Å
Cell b
5.7445
Å
Cell c
6.5540
Å
α angle
81.36
°
β angle
81.36
°
γ angle
121.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnIn2(AuO2)3
Mn
1.00 · 8.3%
In
2.00 · 16.7%
Au
3.00 · 25.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-1.3156
eV/atom
Corrected total energy
-70.0778
eV
Raw total energy
-64.1832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0463
eV
DOS at Fermi level
3.8683
Total magnetisation
4.0249
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Mn2In2O7 Au2O3 In2O3 Au

Computed at

2024-09-13 12:51:17.715358

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: agm017604706).

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 agm017604706
data_agm017604706
_cell_length_a     5.74448
_cell_length_b     5.74448
_cell_length_c     6.55402
_cell_angle_alpha  81.36224
_cell_angle_beta   81.36224
_cell_angle_gamma  121.15894
_cell_volume       176.21270
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.33261 0.66739 0.00000 1.00000
  In2 In 0.66739 0.33261 0.00000 1.00000
  Au1 Au 0.16540 0.83460 0.50000 1.00000
  Au2 Au 0.83460 0.16540 0.50000 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  O1 O 0.26635 0.94013 0.17034 1.00000
  O2 O 0.37056 0.37056 0.83432 1.00000
  O3 O 0.73365 0.05987 0.82966 1.00000
  O4 O 0.94013 0.26635 0.17034 1.00000
  O5 O 0.62944 0.62944 0.16568 1.00000
  O6 O 0.05987 0.73365 0.82966 1.00000
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