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CsScBeO3

Alexandria ALEX

Alex-ID: agm005031983 · Space group: P2_1/m (#11)

Basic Information

Formula
CsScBeO3
Alex-ID
agm005031983
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
185.75
ų
Cell a
3.2731
Å
Cell b
7.9498
Å
Cell c
7.8812
Å
α angle
115.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsScBeO3
Cs
2.00 · 16.7%
Sc
2.00 · 16.7%
Be
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0774
eV/atom
Formation energy
-2.9922
eV/atom
Corrected total energy
-87.4834
eV
Raw total energy
-83.2697
eV

Electronic Structure

Indirect band gap
4.0029
eV
Direct band gap
4.0516
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_429_spg11

Decomposition

CsScO2 BeO

Computed at

2022-07-05 12:04:12.916074

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: agm005031983).

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 agm005031983
data_agm005031983
_cell_length_a     3.27309
_cell_length_b     7.94978
_cell_length_c     7.88124
_cell_angle_alpha  115.07316
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.74800
_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 0.25000 0.22445 0.24967 1.00000
  Cs2 Cs 0.75000 0.77555 0.75033 1.00000
  Sc1 Sc 0.25000 0.66499 0.14593 1.00000
  Sc2 Sc 0.75000 0.33501 0.85407 1.00000
  Be1 Be 0.25000 0.07167 0.60797 1.00000
  Be2 Be 0.75000 0.92833 0.39203 1.00000
  O1 O 0.75000 0.85246 0.17233 1.00000
  O2 O 0.25000 0.14754 0.82767 1.00000
  O3 O 0.25000 0.86125 0.44850 1.00000
  O4 O 0.75000 0.13875 0.55150 1.00000
  O5 O 0.75000 0.48828 0.14193 1.00000
  O6 O 0.25000 0.51172 0.85807 1.00000
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