Cs4Ba(CrSe4)2

Alexandria ALEX

Alex-ID: agm020174675 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula

Cs4Ba(CrSe4)2

Alex-ID

agm020174675

Elements

Sites

Space group

Ibam (#72)

Crystal system

orthorhombic

Volume

1,087.81

Å³

Cell a

12.3868

Cell b

12.3868

Cell c

12.3868

α angle

132.21

β angle

127.65

γ angle

73.58

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs4Ba(CrSe4)2

8.00 · 26.7%

2.00 · 6.7%

4.00 · 13.3%

16.00 · 53.3%

Energy & Stability

Energy above hull

0.0010

eV/atom

Formation energy

-1.0113

eV/atom

Corrected total energy

-135.3778

Raw total energy

-135.3778

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0063

DOS at Fermi level

18.5280

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB2C4D8_38_spg72

Decomposition

Cs3CrSe4 CsSe2 Cs(CrSe2)4 BaSe

Computed at

2024-08-26 00:28:08.388903

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: agm020174675).

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 agm020174675
data_agm020174675
_cell_length_a     12.38680
_cell_length_b     12.38680
_cell_length_c     12.38680
_cell_angle_alpha  132.21208
_cell_angle_beta   127.64809
_cell_angle_gamma  73.57938
_cell_volume       1087.80788
_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 0.50429 0.25429 0.25000 1.00000
  Cs2 Cs 0.99571 0.74571 0.25000 1.00000
  Cs3 Cs 0.41902 0.04502 0.62601 1.00000
  Cs4 Cs 0.58098 0.95498 0.37399 1.00000
  Cs5 Cs 0.49571 0.74571 0.75000 1.00000
  Cs6 Cs 0.91902 0.79301 0.87399 1.00000
  Cs7 Cs 0.08098 0.20699 0.12601 1.00000
  Cs8 Cs 0.00429 0.25429 0.75000 1.00000
  Ba1 Ba 0.75000 0.50000 0.25000 1.00000
  Ba2 Ba 0.25000 0.50000 0.75000 1.00000
  Cr1 Cr 0.87322 0.16969 0.29646 1.00000
  Cr2 Cr 0.12678 0.83031 0.70354 1.00000
  Cr3 Cr 0.62678 0.42324 0.79646 1.00000
  Cr4 Cr 0.37322 0.57676 0.20354 1.00000
  Se1 Se 0.40943 0.28753 0.53687 1.00000
  Se2 Se 0.23867 0.98167 0.74300 1.00000
  Se3 Se 0.10534 0.58522 0.47988 1.00000
  Se4 Se 0.24934 0.71247 0.12190 1.00000
  Se5 Se 0.25066 0.87256 0.96313 1.00000
  Se6 Se 0.26133 0.50433 0.24300 1.00000
  Se7 Se 0.76133 0.01833 0.25700 1.00000
  Se8 Se 0.75066 0.28753 0.87810 1.00000
  Se9 Se 0.73867 0.49567 0.75700 1.00000
  Se10 Se 0.74934 0.12744 0.03687 1.00000
  Se11 Se 0.89466 0.41478 0.52012 1.00000
  Se12 Se 0.09057 0.12744 0.37810 1.00000
  Se13 Se 0.90943 0.87256 0.62190 1.00000
  Se14 Se 0.39466 0.37454 0.97988 1.00000
  Se15 Se 0.59057 0.71247 0.46313 1.00000
  Se16 Se 0.60534 0.62546 0.02012 1.00000

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