MgAu4Se4(ClO3)4

Alexandria ALEX

Alex-ID: agm005270797 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

MgAu4Se4(ClO3)4

Alex-ID

agm005270797

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

566.22

Å³

Cell a

4.9919

Cell b

10.2399

Cell c

11.3085

α angle

79.05

β angle

86.66

γ angle

91.31

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgAu4Se4(ClO3)4

1.00 · 4.0%

4.00 · 16.0%

12.00 · 48.0%

Energy & Stability

Energy above hull

0.0801

eV/atom

Formation energy

-1.0329

eV/atom

Corrected total energy

-119.0036

Raw total energy

-110.5761

Electronic Structure

Indirect band gap

1.0902

Direct band gap

1.1820

DOS at Fermi level

-0.0498

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C4D4E12_13_spg1

Decomposition

MgSe2O5 AuCl AuSeClO3 MgSeO4

Computed at

2024-10-14 11:22:10

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: agm005270797).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005270797
data_agm005270797
_cell_length_a     4.99194
_cell_length_b     10.23989
_cell_length_c     11.30850
_cell_angle_alpha  79.04756
_cell_angle_beta   86.66137
_cell_angle_gamma  91.31305
_cell_volume       566.22257
_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 0.51332 0.25938 0.84513 1.00000
  Au1 Au 0.01760 0.59211 0.17057 1.00000
  Au2 Au 0.99063 0.02339 0.00563 1.00000
  Au3 Au 0.06710 0.43113 0.82464 1.00000
  Au4 Au 0.02514 0.97373 0.50068 1.00000
  Se1 Se 0.77526 0.85220 0.27855 1.00000
  Se2 Se 0.16791 0.75799 0.89799 1.00000
  Se3 Se 0.85069 0.29792 0.10063 1.00000
  Se4 Se 0.06975 0.14197 0.70886 1.00000
  Cl1 Cl 0.43788 0.45476 0.68939 1.00000
  Cl2 Cl 0.70653 0.48519 0.31774 1.00000
  Cl3 Cl 0.30481 0.16102 0.43830 1.00000
  Cl4 Cl 0.74982 0.78522 0.55551 1.00000
  O1 O 0.70966 0.95335 0.14147 1.00000
  O2 O 0.73791 0.34354 0.95305 1.00000
  O3 O 0.04608 0.75834 0.24232 1.00000
  O4 O 0.10256 0.18996 0.07340 1.00000
  O5 O 0.08201 0.42718 0.09750 1.00000
  O6 O 0.90233 0.85973 0.94163 1.00000
  O7 O 0.28975 0.68742 0.03878 1.00000
  O8 O 0.74745 0.15232 0.75696 1.00000
  O9 O 0.98376 0.97118 0.32475 1.00000
  O10 O 0.94708 0.64821 0.86406 1.00000
  O11 O 0.22982 0.10581 0.85255 1.00000
  O12 O 0.07293 0.98067 0.67752 1.00000

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