BaAu2(SeO4)4

Alexandria ALEX

Alex-ID: agm020019093 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

BaAu2(SeO4)4

Alex-ID

agm020019093

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

931.95

Å³

Cell a

9.9240

Cell b

9.9236

Cell c

11.5720

α angle

102.13

β angle

102.13

γ angle

116.79

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaAu2(SeO4)4

2.00 · 4.3%

4.00 · 8.7%

8.00 · 17.4%

32.00 · 69.6%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.2048

eV/atom

Corrected total energy

-258.9616

Raw total energy

-236.4883

Electronic Structure

Indirect band gap

1.8008

Direct band gap

1.8575

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D16_7_spg15

Decomposition

BaAu2(SeO4)4

Computed at

2024-12-30 12:05:20.393699

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: agm020019093).

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 agm020019093
data_agm020019093
_cell_length_a     9.92396
_cell_length_b     9.92361
_cell_length_c     11.57203
_cell_angle_alpha  102.12589
_cell_angle_beta   102.13256
_cell_angle_gamma  116.79070
_cell_volume       931.95220
_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
  Ba1 Ba 0.86925 0.13075 0.25003 1.00000
  Ba2 Ba 0.13071 0.86923 0.75001 1.00000
  Au1 Au 0.50000 0.49999 0.99998 1.00000
  Au2 Au 0.49997 0.50000 0.49998 1.00000
  Au3 Au 0.00000 0.49999 0.99996 1.00000
  Au4 Au 0.50000 0.99999 0.50000 1.00000
  Se1 Se 0.14897 0.26565 0.99958 1.00000
  Se2 Se 0.73434 0.85098 0.50039 1.00000
  Se3 Se 0.85103 0.73434 0.00042 1.00000
  Se4 Se 0.26563 0.14897 0.49960 1.00000
  Se5 Se 0.37260 0.75802 0.03909 1.00000
  Se6 Se 0.24198 0.62741 0.46090 1.00000
  Se7 Se 0.62742 0.24198 0.96091 1.00000
  Se8 Se 0.75801 0.37264 0.53912 1.00000
  O1 O 0.34514 0.42042 0.09371 1.00000
  O2 O 0.57954 0.65483 0.40620 1.00000
  O3 O 0.65484 0.57961 0.90627 1.00000
  O4 O 0.42041 0.34513 0.59373 1.00000
  O5 O 0.05413 0.34185 0.91206 1.00000
  O6 O 0.65816 0.94585 0.58788 1.00000
  O7 O 0.94586 0.65811 0.08788 1.00000
  O8 O 0.34184 0.05415 0.41211 1.00000
  O9 O 0.15816 0.13928 0.89006 1.00000
  O10 O 0.86058 0.84172 0.60997 1.00000
  O11 O 0.84190 0.86065 0.11003 1.00000
  O12 O 0.13930 0.15814 0.39003 1.00000
  O13 O 0.06249 0.20339 0.09843 1.00000
  O14 O 0.79682 0.93748 0.40160 1.00000
  O15 O 0.93741 0.79666 0.90153 1.00000
  O16 O 0.20333 0.06259 0.59850 1.00000
  O17 O 0.23496 0.65825 0.10734 1.00000
  O18 O 0.34174 0.76503 0.39263 1.00000
  O19 O 0.76502 0.34174 0.89261 1.00000
  O20 O 0.65828 0.23495 0.60736 1.00000
  O21 O 0.39942 0.62192 0.93818 1.00000
  O22 O 0.37809 0.60060 0.56181 1.00000
  O23 O 0.60060 0.37809 0.06182 1.00000
  O24 O 0.62187 0.39940 0.43820 1.00000
  O25 O 0.53618 0.88789 0.16086 1.00000
  O26 O 0.11211 0.46381 0.33915 1.00000
  O27 O 0.46383 0.11208 0.83916 1.00000
  O28 O 0.88784 0.53622 0.66089 1.00000
  O29 O 0.29626 0.82467 0.94192 1.00000
  O30 O 0.17536 0.70382 0.55804 1.00000
  O31 O 0.70388 0.17538 0.05804 1.00000
  O32 O 0.82472 0.29635 0.44199 1.00000

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