Navigation

HEAS Data Platform · Materials Science Database

CsSrAcO3

Alexandria ALEX

Alex-ID: agm005038554 · Space group: P2_1/m (#11)

Basic Information

Formula
CsSrAcO3
Alex-ID
agm005038554
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
337.29
ų
Cell a
3.8603
Å
Cell b
8.3304
Å
Cell c
10.4887
Å
α angle
90.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSrAcO3
Cs
2.00 · 16.7%
Sr
2.00 · 16.7%
Ac
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1728
eV/atom
Formation energy
-2.7555
eV/atom
Corrected total energy
-76.1237
eV
Raw total energy
-71.9100
eV

Electronic Structure

Indirect band gap
1.6583
eV
Direct band gap
1.8072
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_618_spg11

Decomposition

CsAcO2 SrO

Computed at

2022-07-07 06:28:20.546362

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: agm005038554).

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 agm005038554
data_agm005038554
_cell_length_a     3.86032
_cell_length_b     8.33042
_cell_length_c     10.48873
_cell_angle_alpha  90.47450
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.28581
_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 0.75000 0.88919 0.80705 1.00000
  Cs2 Cs 0.25000 0.11081 0.19295 1.00000
  Sr1 Sr 0.25000 0.16169 0.55385 1.00000
  Sr2 Sr 0.75000 0.83831 0.44615 1.00000
  Ac1 Ac 0.25000 0.58492 0.14192 1.00000
  Ac2 Ac 0.75000 0.41508 0.85808 1.00000
  O1 O 0.25000 0.87282 0.57757 1.00000
  O2 O 0.75000 0.73640 0.22417 1.00000
  O3 O 0.75000 0.39247 0.08292 1.00000
  O4 O 0.75000 0.12718 0.42243 1.00000
  O5 O 0.25000 0.60753 0.91708 1.00000
  O6 O 0.25000 0.26360 0.77583 1.00000
Get direct link