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Cs2MgAuO4

Alexandria ALEX

Alex-ID: agm004768293 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs2MgAuO4
Alex-ID
agm004768293
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
447.99
ų
Cell a
5.9216
Å
Cell b
7.7412
Å
Cell c
10.9835
Å
α angle
84.08
°
β angle
74.36
°
γ angle
67.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2MgAuO4
Cs
4.00 · 25.0%
Mg
2.00 · 12.5%
Au
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2359
eV/atom
Formation energy
-1.4453
eV/atom
Corrected total energy
-75.9600
eV
Raw total energy
-70.3416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0287
eV
DOS at Fermi level
10.7097
Total magnetisation
2.0775
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

Cs2O3 Cs2AuO2 CsAuO2 MgO

Computed at

2023-02-07 23:14:50.109098

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: agm004768293).

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 agm004768293
data_agm004768293
_cell_length_a     5.92159
_cell_length_b     7.74125
_cell_length_c     10.98351
_cell_angle_alpha  84.08220
_cell_angle_beta   74.36147
_cell_angle_gamma  67.51322
_cell_volume       447.98710
_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
  Cs1 Cs 0.17497 0.00000 0.65007 1.00000
  Cs2 Cs 0.82503 1.00000 0.34993 1.00000
  Cs3 Cs 0.57503 0.50000 0.84993 1.00000
  Cs4 Cs 0.92497 0.50000 0.15007 1.00000
  Mg1 Mg 0.75000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.25000 0.50000 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.00000 1.00000
  O1 O 0.33982 0.81244 0.00681 1.00000
  O2 O 0.15907 0.18756 0.99319 1.00000
  O3 O 0.84774 0.81244 0.99319 1.00000
  O4 O 0.65337 0.18756 0.00681 1.00000
  O5 O 0.41018 0.68756 0.49319 1.00000
  O6 O 0.59093 0.31244 0.50681 1.00000
  O7 O 0.90226 0.68756 0.50681 1.00000
  O8 O 0.09663 0.31244 0.49319 1.00000
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