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Ba5ScSe6

Alexandria ALEX

Alex-ID: agm003676548 · Space group: C2/m (#12)

Basic Information

Formula
Ba5ScSe6
Alex-ID
agm003676548
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.30
ų
Cell a
7.9006
Å
Cell b
7.9315
Å
Cell c
7.9176
Å
α angle
59.94
°
β angle
80.28
°
γ angle
70.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5ScSe6
Ba
5.00 · 41.7%
Sc
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
-1.8884
eV/atom
Corrected total energy
-59.5496
eV
Raw total energy
-59.5496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

ScSe BaSe

Computed at

2022-04-10 02:45:00.958040

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: agm003676548).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003676548
data_agm003676548
_cell_length_a     7.90061
_cell_length_b     7.93152
_cell_length_c     7.91764
_cell_angle_alpha  59.94198
_cell_angle_beta   80.28095
_cell_angle_gamma  70.30317
_cell_volume       404.30095
_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 0.50000 0.17123 0.65753 1.00000
  Ba2 Ba 1.00000 0.33451 0.33097 1.00000
  Ba3 Ba 0.50000 0.50000 0.00000 1.00000
  Ba4 Ba 0.00000 0.66549 0.66903 1.00000
  Ba5 Ba 0.50000 0.82877 0.34247 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.77317 0.07526 0.29898 1.00000
  Se2 Se 0.22683 0.62576 0.29898 1.00000
  Se3 Se 0.22993 0.21956 0.00000 1.00000
  Se4 Se 0.77007 0.78044 1.00000 1.00000
  Se5 Se 0.77317 0.37424 0.70102 1.00000
  Se6 Se 0.22683 0.92474 0.70102 1.00000
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