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MgCo(AuO3)2

Alexandria ALEX

Alex-ID: agm004976366 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
MgCo(AuO3)2
Alex-ID
agm004976366
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
235.50
ų
Cell a
4.9653
Å
Cell b
6.8907
Å
Cell c
6.8907
Å
α angle
87.42
°
β angle
89.50
°
γ angle
89.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCo(AuO3)2
Mg
2.00 · 10.0%
Co
2.00 · 10.0%
Au
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1410
eV/atom
Formation energy
-1.0626
eV/atom
Corrected total energy
-111.2960
eV
Raw total energy
-99.1206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
6.2951
Total magnetisation
2.1089
μB

Additional Information

Prototype ID

ABC2D6_1756_spg15

Decomposition

Mg(CoO2)2 MgO8 Au2O3 MgO

Computed at

2022-07-30 15:37:39.932093

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: agm004976366).

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 agm004976366
data_agm004976366
_cell_length_a     4.96528
_cell_length_b     6.89072
_cell_length_c     6.89072
_cell_angle_alpha  87.41520
_cell_angle_beta   89.49564
_cell_angle_gamma  89.49564
_cell_volume       235.50437
_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
  Mg1 Mg 0.25000 0.39139 0.60861 1.00000
  Mg2 Mg 0.75000 0.60861 0.39139 1.00000
  Co1 Co 0.25000 0.91372 0.08628 1.00000
  Co2 Co 0.75000 0.08628 0.91372 1.00000
  Au1 Au 0.27033 0.90015 0.60385 1.00000
  Au2 Au 0.22967 0.39615 0.09985 1.00000
  Au3 Au 0.72967 0.09985 0.39615 1.00000
  Au4 Au 0.77033 0.60385 0.90015 1.00000
  O1 O 0.06380 0.94080 0.84911 1.00000
  O2 O 0.43620 0.15089 0.05920 1.00000
  O3 O 0.93620 0.05920 0.15089 1.00000
  O4 O 0.56380 0.84911 0.94080 1.00000
  O5 O 0.47645 0.86727 0.34419 1.00000
  O6 O 0.02355 0.65581 0.13273 1.00000
  O7 O 0.52355 0.13273 0.65581 1.00000
  O8 O 0.97645 0.34419 0.86727 1.00000
  O9 O 0.06343 0.66868 0.55599 1.00000
  O10 O 0.43657 0.44401 0.33132 1.00000
  O11 O 0.93657 0.33132 0.44401 1.00000
  O12 O 0.56343 0.55599 0.66868 1.00000
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