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Mn2Cr(AuO3)2

Alexandria ALEX

Alex-ID: agm033140648 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Cr(AuO3)2
Alex-ID
agm033140648
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.65
ų
Cell a
5.2499
Å
Cell b
5.2499
Å
Cell c
6.3115
Å
α angle
83.15
°
β angle
83.15
°
γ angle
117.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Cr(AuO3)2
Mn
2.00 · 18.2%
Cr
1.00 · 9.1%
Au
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-1.5468
eV/atom
Corrected total energy
-81.2815
eV
Raw total energy
-71.6931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
3.9295
Total magnetisation
10.2222
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Mn2O3 CrAuO2 Au2O3 MnAuO2

Computed at

2024-09-23 01:09:56.535905

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: agm033140648).

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 agm033140648
data_agm033140648
_cell_length_a     5.24992
_cell_length_b     5.24992
_cell_length_c     6.31153
_cell_angle_alpha  83.14899
_cell_angle_beta   83.14899
_cell_angle_gamma  117.84694
_cell_volume       149.64854
_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 0.33962 0.66038 0.50000 1.00000
  Mn2 Mn 0.66038 0.33962 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.82764 0.17236 0.00000 1.00000
  Au2 Au 0.17236 0.82764 0.00000 1.00000
  O1 O 0.37125 0.37125 0.35063 1.00000
  O2 O 0.72283 0.06657 0.33119 1.00000
  O3 O 0.62875 0.62875 0.64937 1.00000
  O4 O 0.06657 0.72283 0.33119 1.00000
  O5 O 0.27717 0.93343 0.66881 1.00000
  O6 O 0.93343 0.27717 0.66881 1.00000
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