Cs2Ba2(SeO4)3

Alexandria ALEX

Alex-ID: agm009092937 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula

Cs2Ba2(SeO4)3

Alex-ID

agm009092937

Elements

Sites

Space group

P2_13 (#198)

Crystal system

cubic

Volume

1,710.84

Å³

Cell a

11.9601

Cell b

11.9601

Cell c

11.9601

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2Ba2(SeO4)3

8.00 · 10.5%

12.00 · 15.8%

48.00 · 63.2%

Energy & Stability

Energy above hull

0.0194

eV/atom

Formation energy

-2.0131

eV/atom

Corrected total energy

-455.1089

Raw total energy

-421.3990

Electronic Structure

Indirect band gap

3.8489

Direct band gap

3.8489

DOS at Fermi level

0.0000

Total magnetisation

-0.0097

μB

Additional Information

Prototype ID

A2B2C3D12_1_spg198

Decomposition

BaSeO4 Cs2SeO4

Computed at

2024-10-30 04:40:32.531313

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: agm009092937).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm009092937
data_agm009092937
_cell_length_a     11.96014
_cell_length_b     11.96014
_cell_length_c     11.96014
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1710.83595
_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 0.55189 0.55189 0.55189 1.00000
  Cs2 Cs 0.94811 0.44811 0.05189 1.00000
  Cs3 Cs 0.44811 0.05189 0.94811 1.00000
  Cs4 Cs 0.05189 0.94811 0.44811 1.00000
  Cs5 Cs 0.31152 0.31152 0.31152 1.00000
  Cs6 Cs 0.18848 0.68848 0.81152 1.00000
  Cs7 Cs 0.68848 0.81152 0.18848 1.00000
  Cs8 Cs 0.81152 0.18848 0.68848 1.00000
  Ba1 Ba 0.82717 0.82717 0.82717 1.00000
  Ba2 Ba 0.67283 0.17283 0.32717 1.00000
  Ba3 Ba 0.17283 0.32717 0.67283 1.00000
  Ba4 Ba 0.32717 0.67283 0.17283 1.00000
  Ba5 Ba 0.08372 0.08372 0.08372 1.00000
  Ba6 Ba 0.41628 0.91628 0.58372 1.00000
  Ba7 Ba 0.91628 0.58372 0.41628 1.00000
  Ba8 Ba 0.58372 0.41628 0.91628 1.00000
  Se1 Se 0.50857 0.73349 0.87268 1.00000
  Se2 Se 0.99143 0.26651 0.37268 1.00000
  Se3 Se 0.49143 0.23349 0.62732 1.00000
  Se4 Se 0.87268 0.50857 0.73349 1.00000
  Se5 Se 0.00857 0.76651 0.12732 1.00000
  Se6 Se 0.37268 0.99143 0.26651 1.00000
  Se7 Se 0.62732 0.49143 0.23349 1.00000
  Se8 Se 0.12732 0.00857 0.76651 1.00000
  Se9 Se 0.73349 0.87268 0.50857 1.00000
  Se10 Se 0.23349 0.62732 0.49143 1.00000
  Se11 Se 0.76651 0.12732 0.00857 1.00000
  Se12 Se 0.26651 0.37268 0.99143 1.00000
  O1 O 0.53846 0.61300 0.80762 1.00000
  O2 O 0.96154 0.38700 0.30762 1.00000
  O3 O 0.46154 0.11300 0.69238 1.00000
  O4 O 0.80762 0.53846 0.61300 1.00000
  O5 O 0.03846 0.88700 0.19238 1.00000
  O6 O 0.30762 0.96154 0.38700 1.00000
  O7 O 0.69238 0.46154 0.11300 1.00000
  O8 O 0.19238 0.03846 0.88700 1.00000
  O9 O 0.61300 0.80762 0.53846 1.00000
  O10 O 0.11300 0.69238 0.46154 1.00000
  O11 O 0.88700 0.19238 0.03846 1.00000
  O12 O 0.38700 0.30762 0.96154 1.00000
  O13 O 0.79181 0.02787 0.91349 1.00000
  O14 O 0.70819 0.97213 0.41349 1.00000
  O15 O 0.20819 0.52787 0.58651 1.00000
  O16 O 0.91349 0.79181 0.02787 1.00000
  O17 O 0.29181 0.47213 0.08651 1.00000
  O18 O 0.41349 0.70819 0.97213 1.00000
  O19 O 0.58651 0.20819 0.52787 1.00000
  O20 O 0.08651 0.29181 0.47213 1.00000
  O21 O 0.02787 0.91349 0.79181 1.00000
  O22 O 0.52787 0.58651 0.20819 1.00000
  O23 O 0.47213 0.08651 0.29181 1.00000
  O24 O 0.97213 0.41349 0.70819 1.00000
  O25 O 0.54743 0.32646 0.71556 1.00000
  O26 O 0.95257 0.67354 0.21556 1.00000
  O27 O 0.45257 0.82646 0.78444 1.00000
  O28 O 0.71556 0.54743 0.32646 1.00000
  O29 O 0.04743 0.17354 0.28444 1.00000
  O30 O 0.21556 0.95257 0.67354 1.00000
  O31 O 0.78444 0.45257 0.82646 1.00000
  O32 O 0.28444 0.04743 0.17354 1.00000
  O33 O 0.32646 0.71556 0.54743 1.00000
  O34 O 0.82646 0.78444 0.45257 1.00000
  O35 O 0.17354 0.28444 0.04743 1.00000
  O36 O 0.67354 0.21556 0.95257 1.00000
  O37 O 0.62546 0.78754 0.92815 1.00000
  O38 O 0.87454 0.21246 0.42815 1.00000
  O39 O 0.37454 0.28754 0.57185 1.00000
  O40 O 0.92815 0.62546 0.78754 1.00000
  O41 O 0.12546 0.71246 0.07185 1.00000
  O42 O 0.42815 0.87454 0.21246 1.00000
  O43 O 0.57185 0.37454 0.28754 1.00000
  O44 O 0.07185 0.12546 0.71246 1.00000
  O45 O 0.78754 0.92815 0.62546 1.00000
  O46 O 0.28754 0.57185 0.37454 1.00000
  O47 O 0.71246 0.07185 0.12546 1.00000
  O48 O 0.21246 0.42815 0.87454 1.00000

Get direct link