BaCe2(SiSe4)2

Alexandria ALEX

Alex-ID: agm019724310 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

BaCe2(SiSe4)2

Alex-ID

agm019724310

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

759.15

Å³

Cell a

9.5361

Cell b

9.5361

Cell c

10.8394

α angle

65.55

β angle

114.45

γ angle

118.50

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaCe2(SiSe4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0120

eV/atom

Formation energy

-1.2489

eV/atom

Corrected total energy

-137.5940

Raw total energy

-137.5940

Electronic Structure

Indirect band gap

0.0219

Direct band gap

0.0281

DOS at Fermi level

31.5819

Total magnetisation

4.0005

μB

Additional Information

Prototype ID

AB2C2D8_72_spg9

Decomposition

Ce3Se5 Ba2SiSe4 Si SiSe2

Computed at

2024-12-23 18:06:02

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: agm019724310).

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 agm019724310
data_agm019724310
_cell_length_a     9.53607
_cell_length_b     9.53607
_cell_length_c     10.83938
_cell_angle_alpha  65.54783
_cell_angle_beta   114.45217
_cell_angle_gamma  118.49964
_cell_volume       759.14940
_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 0.75346 0.10050 0.26106 1.00000
  Ba2 Ba 0.89950 0.24654 0.76106 1.00000
  Ce1 Ce 0.05529 0.74625 0.24878 1.00000
  Ce2 Ce 0.44567 0.44588 0.24208 1.00000
  Ce3 Ce 0.25375 0.94471 0.74878 1.00000
  Ce4 Ce 0.55412 0.55433 0.74208 1.00000
  Si1 Si 0.84981 0.67650 0.52073 1.00000
  Si2 Si 0.32350 0.15019 0.02073 1.00000
  Si3 Si 0.18594 0.35691 0.47909 1.00000
  Si4 Si 0.64309 0.81406 0.97909 1.00000
  Se1 Se 0.60939 0.72116 0.44125 1.00000
  Se2 Se 0.07682 0.89293 0.45473 1.00000
  Se3 Se 0.79574 0.47430 0.42375 1.00000
  Se4 Se 0.10707 0.92318 0.95473 1.00000
  Se5 Se 0.27884 0.39061 0.94125 1.00000
  Se6 Se 0.52570 0.20426 0.92375 1.00000
  Se7 Se 0.41427 0.28596 0.55278 1.00000
  Se8 Se 0.99718 0.12614 0.58204 1.00000
  Se9 Se 0.23851 0.58020 0.54457 1.00000
  Se10 Se 0.87386 0.00282 0.08204 1.00000
  Se11 Se 0.71404 0.58573 0.05278 1.00000
  Se12 Se 0.41980 0.76149 0.04457 1.00000
  Se13 Se 0.10796 0.44040 0.23648 1.00000
  Se14 Se 0.55960 0.89204 0.73648 1.00000
  Se15 Se 0.91709 0.60713 0.76278 1.00000
  Se16 Se 0.39287 0.08291 0.26278 1.00000

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