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Mg2Co(AuO2)3

Alexandria ALEX

Alex-ID: agm017160696 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Co(AuO2)3
Alex-ID
agm017160696
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.35
ų
Cell a
5.2666
Å
Cell b
5.2666
Å
Cell c
6.3226
Å
α angle
82.19
°
β angle
97.81
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Co(AuO2)3
Mg
2.00 · 16.7%
Co
1.00 · 8.3%
Au
3.00 · 25.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4997
eV/atom
Corrected total energy
-67.8726
eV
Raw total energy
-61.7849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
3.3256
Total magnetisation
-1.1598
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

CoAuO2 Au2O3 MgO Au

Computed at

2024-12-04 05:20:04

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: agm017160696).

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 agm017160696
data_agm017160696
_cell_length_a     5.26665
_cell_length_b     5.26665
_cell_length_c     6.32259
_cell_angle_alpha  82.19020
_cell_angle_beta   97.80980
_cell_angle_gamma  60.11742
_cell_volume       146.35455
_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 0.66650 0.66650 0.00000 1.00000
  Mg2 Mg 0.33350 0.33350 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.84311 0.84311 0.50000 1.00000
  Au2 Au 0.15689 0.15689 0.50000 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  O1 O 0.74462 0.94513 0.16561 1.00000
  O2 O 0.63311 0.36689 0.83388 1.00000
  O3 O 0.25538 0.05487 0.83439 1.00000
  O4 O 0.05487 0.25538 0.16561 1.00000
  O5 O 0.36689 0.63311 0.16612 1.00000
  O6 O 0.94513 0.74462 0.83439 1.00000
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