MgAu4Se4(ClO3)4

Alexandria ALEX

Alex-ID: agm005283848 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

MgAu4Se4(ClO3)4

Alex-ID

agm005283848

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

569.78

Å³

Cell a

5.2759

Cell b

10.0298

Cell c

10.8396

α angle

84.64

β angle

90.11

γ angle

86.17

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

0.0596

eV/atom

Formation energy

-1.0534

eV/atom

Corrected total energy

-119.5162

Raw total energy

-111.0888

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.1572

DOS at Fermi level

3.4829

Total magnetisation

0.8128

μB

Additional Information

Prototype ID

AB4C4D4E12_11_spg1

Decomposition

MgSe2O5 AuCl AuSeClO3 MgSeO4

Computed at

2024-10-14 13:29:27

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: agm005283848).

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 agm005283848
data_agm005283848
_cell_length_a     5.27591
_cell_length_b     10.02976
_cell_length_c     10.83958
_cell_angle_alpha  84.63894
_cell_angle_beta   90.10670
_cell_angle_gamma  86.16537
_cell_volume       569.78113
_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 0.68095 0.71919 0.01524 1.00000
  Au1 Au 0.08672 0.56772 0.21830 1.00000
  Au2 Au 0.01134 0.99131 0.00591 1.00000
  Au3 Au 0.96668 0.40703 0.84228 1.00000
  Au4 Au 0.97605 0.00310 0.50348 1.00000
  Se1 Se 0.77409 0.83991 0.28577 1.00000
  Se2 Se 0.11453 0.72564 0.83107 1.00000
  Se3 Se 0.90003 0.28026 0.13133 1.00000
  Se4 Se 0.23653 0.13630 0.74157 1.00000
  Cl1 Cl 0.21770 0.48296 0.67946 1.00000
  Cl2 Cl 0.58373 0.57005 0.20715 1.00000
  Cl3 Cl 0.20489 0.18580 0.44459 1.00000
  Cl4 Cl 0.73524 0.82354 0.56700 1.00000
  O1 O 0.73223 0.88294 0.12473 1.00000
  O2 O 0.75183 0.33975 0.98912 1.00000
  O3 O 0.07087 0.75154 0.29108 1.00000
  O4 O 0.11508 0.15020 0.09950 1.00000
  O5 O 0.14379 0.38704 0.14609 1.00000
  O6 O 0.90028 0.83749 0.90283 1.00000
  O7 O 0.36758 0.71681 0.92414 1.00000
  O8 O 0.94835 0.22657 0.77430 1.00000
  O9 O 0.87097 0.99556 0.32314 1.00000
  O10 O 0.93230 0.59382 0.90575 1.00000
  O11 O 0.31264 0.05161 0.88240 1.00000
  O12 O 0.08782 0.00264 0.68167 1.00000

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