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CsSmBeO3

Alexandria ALEX

Alex-ID: agm005032002 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsSmBeO3
Alex-ID
agm005032002
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
220.28
ų
Cell a
3.5519
Å
Cell b
8.3331
Å
Cell c
7.9729
Å
α angle
111.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSmBeO3
Cs
2.00 · 16.7%
Sm
2.00 · 16.7%
Be
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0803
eV/atom
Formation energy
-2.9062
eV/atom
Corrected total energy
-83.2362
eV
Raw total energy
-79.0225
eV

Electronic Structure

Indirect band gap
3.4505
eV
Direct band gap
3.4674
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

Cs2BeO2 Sm2O3 BeO

Computed at

2022-07-05 12:03:56.543613

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: agm005032002).

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 agm005032002
data_agm005032002
_cell_length_a     3.55195
_cell_length_b     8.33312
_cell_length_c     7.97292
_cell_angle_alpha  111.02556
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.27680
_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 0.20325 0.23441 1.00000
  Cs2 Cs 0.75000 0.79675 0.76559 1.00000
  Sm1 Sm 0.25000 0.66254 0.16556 1.00000
  Sm2 Sm 0.75000 0.33746 0.83444 1.00000
  Be1 Be 0.25000 0.05922 0.60551 1.00000
  Be2 Be 0.75000 0.94078 0.39449 1.00000
  O1 O 0.75000 0.85921 0.18727 1.00000
  O2 O 0.25000 0.14079 0.81273 1.00000
  O3 O 0.25000 0.87267 0.46427 1.00000
  O4 O 0.75000 0.12733 0.53573 1.00000
  O5 O 0.75000 0.47295 0.14480 1.00000
  O6 O 0.25000 0.52705 0.85520 1.00000
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