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CsSmCdO3

Alexandria ALEX

Alex-ID: agm005023367 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsSmCdO3
Alex-ID
agm005023367
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
258.90
ų
Cell a
3.7257
Å
Cell b
10.0281
Å
Cell c
7.3736
Å
α angle
109.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSmCdO3
Cs
2.00 · 16.7%
Sm
2.00 · 16.7%
Cd
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-2.3547
eV/atom
Corrected total energy
-71.0130
eV
Raw total energy
-66.7993
eV

Electronic Structure

Indirect band gap
2.0338
eV
Direct band gap
2.0976
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_432_spg11

Decomposition

Cs2Cd2O3 Sm2O3

Computed at

2022-07-09 09:59:27.710074

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: agm005023367).

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 agm005023367
data_agm005023367
_cell_length_a     3.72568
_cell_length_b     10.02806
_cell_length_c     7.37356
_cell_angle_alpha  109.98098
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.90358
_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 0.30649 0.34735 1.00000
  Cs2 Cs 0.75000 0.69351 0.65265 1.00000
  Sm1 Sm 0.25000 0.65225 0.12654 1.00000
  Sm2 Sm 0.75000 0.34775 0.87346 1.00000
  Cd1 Cd 0.25000 0.05500 0.67590 1.00000
  Cd2 Cd 0.75000 0.94500 0.32410 1.00000
  O1 O 0.75000 0.77664 0.05934 1.00000
  O2 O 0.25000 0.22336 0.94066 1.00000
  O3 O 0.25000 0.84965 0.44985 1.00000
  O4 O 0.75000 0.15035 0.55015 1.00000
  O5 O 0.75000 0.51706 0.17574 1.00000
  O6 O 0.25000 0.48294 0.82426 1.00000
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