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MgFe(AuO3)2

Alexandria ALEX

Alex-ID: agm004976367 · Space group: C2/c (#15)

Basic Information

Formula
MgFe(AuO3)2
Alex-ID
agm004976367
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
250.25
ų
Cell a
5.8477
Å
Cell b
7.0295
Å
Cell c
7.0295
Å
α angle
64.40
°
β angle
76.35
°
γ angle
76.35
°

Composition

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

Energy & Stability

Energy above hull
0.0984
eV/atom
Formation energy
-1.2161
eV/atom
Corrected total energy
-117.0438
eV
Raw total energy
-103.1504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
8.1811
Total magnetisation
9.9275
μB

Additional Information

Prototype ID

ABC2D6_1598_spg15

Decomposition

MgO8 Fe2O3 Au2O3 MgO

Computed at

2022-07-30 16:17:58.799537

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: agm004976367).

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 agm004976367
data_agm004976367
_cell_length_a     5.84766
_cell_length_b     7.02947
_cell_length_c     7.02947
_cell_angle_alpha  64.39922
_cell_angle_beta   76.35301
_cell_angle_gamma  76.35301
_cell_volume       250.25164
_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 0.88059 0.11941 1.00000
  Mg2 Mg 0.75000 0.11941 0.88059 1.00000
  Fe1 Fe 0.25000 0.28845 0.71155 1.00000
  Fe2 Fe 0.75000 0.71155 0.28845 1.00000
  Au1 Au 0.26278 0.87846 0.60678 1.00000
  Au2 Au 0.23722 0.39322 0.12154 1.00000
  Au3 Au 0.73722 0.12154 0.39322 1.00000
  Au4 Au 0.76278 0.60678 0.87846 1.00000
  O1 O 0.13547 0.99964 0.82749 1.00000
  O2 O 0.36453 0.17251 0.00036 1.00000
  O3 O 0.86453 0.00036 0.17251 1.00000
  O4 O 0.63547 0.82749 0.99964 1.00000
  O5 O 0.41013 0.76329 0.38231 1.00000
  O6 O 0.08987 0.61769 0.23671 1.00000
  O7 O 0.58987 0.23671 0.61769 1.00000
  O8 O 0.91013 0.38231 0.76329 1.00000
  O9 O 0.77075 0.79793 0.56433 1.00000
  O10 O 0.72925 0.43567 0.20207 1.00000
  O11 O 0.22925 0.20207 0.43567 1.00000
  O12 O 0.27075 0.56433 0.79793 1.00000
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