NaAu4Se4(ClO3)4

Alexandria ALEX

Alex-ID: agm011024643 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NaAu4Se4(ClO3)4

Alex-ID

agm011024643

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

603.52

Å³

Cell a

6.0875

Cell b

9.8980

Cell c

11.2745

α angle

85.83

β angle

72.41

γ angle

68.87

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaAu4Se4(ClO3)4

1.00 · 4.0%

4.00 · 16.0%

12.00 · 48.0%

Energy & Stability

Energy above hull

0.0358

eV/atom

Formation energy

-0.9786

eV/atom

Corrected total energy

-117.3710

Raw total energy

-108.9435

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

5.1796

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C4D4E12_15_spg1

Decomposition

Au2Se4O11 AuSeClO3 Na2SeO4 NaAuCl3 Au

Computed at

2025-02-10 12:34:07

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: agm011024643).

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 agm011024643
data_agm011024643
_cell_length_a     6.08751
_cell_length_b     9.89800
_cell_length_c     11.27455
_cell_angle_alpha  85.82819
_cell_angle_beta   72.40957
_cell_angle_gamma  68.86720
_cell_volume       603.52175
_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
  Na1 Na 0.47531 0.80093 0.99955 1.00000
  Au1 Au 0.09570 0.58974 0.14395 1.00000
  Au2 Au 0.96143 0.00963 0.01090 1.00000
  Au3 Au 0.93930 0.40617 0.84924 1.00000
  Au4 Au 0.01852 0.99175 0.50765 1.00000
  Se1 Se 0.81572 0.90689 0.29426 1.00000
  Se2 Se 0.07456 0.70486 0.86339 1.00000
  Se3 Se 0.90706 0.31695 0.13381 1.00000
  Se4 Se 0.22926 0.07193 0.72220 1.00000
  Cl1 Cl 0.18115 0.43832 0.65622 1.00000
  Cl2 Cl 0.90150 0.54521 0.34376 1.00000
  Cl3 Cl 0.23422 0.14666 0.44644 1.00000
  Cl4 Cl 0.80348 0.83567 0.57477 1.00000
  O1 O 0.70260 0.01664 0.18329 1.00000
  O2 O 0.73373 0.38525 0.03010 1.00000
  O3 O 0.10023 0.78477 0.19846 1.00000
  O4 O 0.10602 0.14712 0.06751 1.00000
  O5 O 0.14333 0.38898 0.08148 1.00000
  O6 O 0.84434 0.85900 0.94710 1.00000
  O7 O 0.26270 0.63739 0.96051 1.00000
  O8 O 0.95015 0.20938 0.79649 1.00000
  O9 O 0.93780 0.02202 0.34290 1.00000
  O10 O 0.86357 0.61350 0.90876 1.00000
  O11 O 0.27001 0.96574 0.84995 1.00000
  O12 O 0.10110 0.96173 0.67061 1.00000

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